The past few years have witnessed a remarkable interest in the application of quantumcomputing for solving problems in quantumchemistry more efficiently than classical computers allow. Very recently, proof-of-principle experimental realizations have been reported. However, so far only...... the nonrelativistic regime (i.e., the Schrodinger equation) has been explored, while it is well known that relativistic effects can be very important in chemistry. We present a quantum algorithm for relativistic computations of molecular energies. We show how to efficiently solve the eigenproblem of the Dirac......-Coulomb Hamiltonian on a quantumcomputer and demonstrate the functionality of the proposed procedure by numerical simulations of computations of the spin-orbit splitting in the SbH molecule. Finally, we propose quantum circuits with three qubits and nine or ten controlled-NOT (CNOT) gates, which implement a proof...

Quantumchemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri

The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantumcomputation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantumcomputation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

Accurate prediction of chemical and material properties from first-principles quantumchemistry is a challenging task on traditional computers. Recent developments in quantumcomputation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantumchemistry with ideas from quantumcomputation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantumchemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantumchemistry on quantumcomputers.

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantumcomputer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantumcomputer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computationalquantumchemistry. The main claim is that the transformation from quantum to computationalquantumchemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantumchemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computationalquantumchemistry around 1990.

It has been claimed that quantumcomputers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantumcomputers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantumchemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantumchemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantumcomputer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantumchemistry over classical computations.

Quantumchemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantumchemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantumchemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantumchemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

Quantumcomputers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab initio quantumchemistry, on fault-tolerant quantumcomputers; these methods generalize readily to other quantum simulation problems. Quantum teleportation plays a key role in these improvements and is used extensively as a computing resource. To improve execution time, we examine techniques for constructing arbitrary gates which perform substantially faster than circuits based on the conventional Solovay–Kitaev algorithm (Dawson and Nielsen 2006 Quantum Inform. Comput. 6 81). For a given approximation error ϵ, arbitrary single-qubit gates can be produced fault-tolerantly and using a restricted set of gates in time which is O(log ϵ) or O(log log ϵ); with sufficient parallel preparation of ancillas, constant average depth is possible using a method we call programmable ancilla rotations. Moreover, we construct and analyze efficient implementations of first- and second-quantized simulation algorithms using the fault-tolerant arbitrary gates and other techniques, such as implementing various subroutines in constant time. A specific example we analyze is the ground-state energy calculation for lithium hydride. (paper)

Over the last few decades, quantumchemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantumchemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantumchemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

Continuing advances in computationalchemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computationalquantumchemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the latest research findings, applications, and new research paths from the quantum information science

Quantumchemistry simulations on a quantumcomputer suffer from the overhead needed for encoding the Fermionic problem in a system of qubits. By exploiting the block diagonality of a Fermionic Hamiltonian, we show that the number of required qubits can be reduced while the number of terms in the Hamiltonian will increase. All operations for this reduction can be performed in operator space. The scheme is conceived as a pre-computational step that would be performed prior to the actual quantum simulation. We apply this scheme to reduce the number of qubits necessary to simulate both the Hamiltonian of the two-site Fermi–Hubbard model and the hydrogen molecule. Both quantum systems can then be simulated with a two-qubit quantumcomputer. Despite the increase in the number of Hamiltonian terms, the scheme still remains a useful tool to reduce the dimensionality of specific quantum systems for quantum simulators with a limited number of resources. (paper)

Praised for its appealing writing style and clear pedagogy, Lowe's QuantumChemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantumchemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantumchemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantumchemistry is an integral component of computationalchemistry, this handbook also supplements the ''Handbook of ComputationalChemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantumchemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantumchemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantumchemistry is an integral component of computationalchemistry, this handbook also supplements the ''Handbook of ComputationalChemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantumchemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.

Quantumchemistry is the most promising civilian application for quantum processors to date. We study its adaptation to superconducting (sc) quantum systems, computing the ground state energy of LiH through a variational hybrid quantum classical algorithm. We demonstrate how interactions native to sc qubits further reduce the amount of quantum resources needed, pushing sc architectures as a near-term candidate for simulations of more complex atoms/molecules.

The aim of this thesis was to explain what quantumcomputing is. The information for the thesis was gathered from books, scientific publications, and news articles. The analysis of the information revealed that quantumcomputing can be broken down to three areas: theories behind quantumcomputing explaining the structure of a quantumcomputer, known quantum algorithms, and the actual physical realizations of a quantumcomputer. The thesis reveals that moving from classical memor...

With the advent of supercomputers, modern computationalchemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computationalchemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computationalchemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

This review outlines the principles of operation of quantumcomputers and their elements. The theory of ideal computers that do not interact with the environment and are immune to quantum decohering processes is presented. Decohering processes in quantumcomputers are investigated. The review considers methods for correcting quantumcomputing errors arising from the decoherence of the state of the quantumcomputer, as well as possible methods for the suppression of the decohering processes. A brief enumeration of proposed quantumcomputer realizations concludes the review. (reviews of topical problems)

In the first part of this article, we had looked at how quantum physics can be harnessed to make the building blocks of a quantumcomputer. In this concluding part, we look at algorithms which can exploit the power of this computational device, and some practical difficulties in building such a device. Quantum Algorithms.

As computers become ever more complex, they inevitably become smaller. This leads to a need for components which are fabricated and operate on increasingly smaller size scales. Quantum theory is already taken into account in microelectronics design. This article explores how quantum theory will need to be incorporated into computers in future in order to give them their components functionality. Computation tasks which depend on quantum effects will become possible. Physicists may have to reconsider their perspective on computation in the light of understanding developed in connection with universal quantumcomputers. (UK)

Principles of QuantumChemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

Advances in QuantumChemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in QuantumChemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

QuantumChemistry: An Introduction provides information pertinent to the fundamental aspects of quantum mechanics. This book presents the theory of partial differentiation equations by using the classical theory of vibrations as a means of developing physical insight into this essential branch of mathematics.Organized into five parts encompassing 16 chapters, this book begins with an overview of how quantum mechanical deductions are made. This text then describes the achievements and limitations of the application of quantum mechanics to chemical problems. Other chapters provide a brief survey

The subject of quantumcomputing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarize not just quantumcomputing, but the whole subject of quantum information theory. Information can be identified as the most general thing which must propagate from a cause to an effect. It therefore has a fundamentally important role in the science of physics. However, the mathematical treatment of information, especially information processing, is quite recent, dating from the mid-20th century. This has meant that the full significance of information as a basic concept in physics is only now being discovered. This is especially true in quantum mechanics. The theory of quantum information and computing puts this significance on a firm footing, and has led to some profound and exciting new insights into the natural world. Among these are the use of quantum states to permit the secure transmission of classical information (quantum cryptography), the use of quantum entanglement to permit reliable transmission of quantum states (teleportation), the possibility of preserving quantum coherence in the presence of irreversible noise processes (quantum error correction), and the use of controlled quantum evolution for efficient computation (quantumcomputation). The common theme of all these insights is the use of quantum entanglement as a computational resource. It turns out that information theory and quantum mechanics fit together very well. In order to explain their relationship, this review begins with an introduction to classical information theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then outlined, and the Einstein, Podolsky and Rosen (EPR) experiment described. The EPR-Bell correlations, and quantum entanglement in general, form the essential new ingredient which distinguishes quantum from

The subject of quantumcomputing brings together ideas from classical information theory, computer science, and quantum physics. This review aims to summarize not just quantumcomputing, but the whole subject of quantum information theory. Information can be identified as the most general thing which must propagate from a cause to an effect. It therefore has a fundamentally important role in the science of physics. However, the mathematical treatment of information, especially information processing, is quite recent, dating from the mid-20th century. This has meant that the full significance of information as a basic concept in physics is only now being discovered. This is especially true in quantum mechanics. The theory of quantum information and computing puts this significance on a firm footing, and has led to some profound and exciting new insights into the natural world. Among these are the use of quantum states to permit the secure transmission of classical information (quantum cryptography), the use of quantum entanglement to permit reliable transmission of quantum states (teleportation), the possibility of preserving quantum coherence in the presence of irreversible noise processes (quantum error correction), and the use of controlled quantum evolution for efficient computation (quantumcomputation). The common theme of all these insights is the use of quantum entanglement as a computational resource. It turns out that information theory and quantum mechanics fit together very well. In order to explain their relationship, this review begins with an introduction to classical information theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then outlined, and the Einstein, Podolsky and Rosen (EPR) experiment described. The EPR-Bell correlations, and quantum entanglement in general, form the essential new ingredient which distinguishes quantum from

This book on quantumchemistry is primarily intended for university students at the senior undergraduate level. It serves as an aid to the basic understanding of the important concepts of quantum mechanics introduced in the field of chemistry. Various chapters of the book are devoted to the following : (i) Waves and quanta, (ii) Operator concept in quantumchemistry, (iii) Wave mechanics of some simple systems, (iv) Perturbation theory, (v) Many-electron atoms and angular momenta (vi) Molecular orbital theory and its application to the electronic structure of diatomic molecules, (vii) Chemical bonding in polyatomic molecules and (viii) Chemical applications of Hellmann-Feynman theorem. At the end of each chapter, a set of problems is given and the answers to these problems are given at the end of the book. (A.K.)

An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

This paper investigates a variety of unconventional quantumcomputation devices, including fermionic quantumcomputers and computers that exploit nonlinear quantum mechanics. It is shown that unconventional quantumcomputing devices can in principle compute some quantities more rapidly than `conventional' quantumcomputers.

Ab initio computations of atomic and molecular electronic structure now appear in so many journals that it is very difficult for interested scientistics to locate proper and comprehensive references. This book is designed to help them and contains more than 2500 references to the literature published in the years 1978-1980. These have been gathered from nineteen well-known international core journals by quantum chemists themselves and the result is a thorough bibliography. Each entry is a full reference consisting of the following items: (1) authors, (2) journal name, volume, page and year, (3) compounds, (4) methods of calculation, (5) basis sets, (6) calculated properties, and (7) comments. For easy access to the references, the reader can consult the compound and author indexes. A short article on the reliability of ab initio calculations is included as an appendix; this gives a rough idea about the accuracy of the calculated results reported. As the book has been complied using the resources of a computer data base of quantumchemistry literature, it is particularly up to date and the authors will be able to provide supplements regularly. This bibliography will be an asset to large departments of chemistry and all university libraries. (orig.)

Quantum versions of random walks have diverse applications that are motivating experimental implementations as well as theoretical studies. Recent results showing quantum walks are “universal for quantum computation” relate to algorithms, to be run on quantumcomputers. We consider whether an experimental implementation of a quantum walk could provide useful computation before we have a universal quantumcomputer

Quantumcomputers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program 'Colors' for combinatorial computationalchemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO 2 (111) support. Significant electron transfer from the Pt particle to the CeO 2 (111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO 2 surface is a main reason for the strong interaction of the Pt particle and CeO 2 (111) support

Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced

Onishi, Taku [Department of Chemistry for Materials, and The Center of Ultimate Technology on nano-Electronics, Mie University (Japan); Center for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo (Norway)

2015-12-31

Now we can investigate quantum phenomena for the real materials and molecules, and can design functional materials by computation, due to the previous developments of quantum theory and calculation methods. As there still exist the limit and problem in theory, the cooperation between theory and computation is getting more important to clarify the unknown quantum mechanism, and discover more efficient functional materials. It would be next-generation standard. Finally, our theoretical methodology for boundary solid is introduced.

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…

FPS Array Processors, scientific computers, and highly parallel supercomputers are used in nearly all aspects of compute-intensive computationalchemistry. A survey is made of work utilizing this equipment, both published and current research. The relationship of the computer architecture to computationalchemistry is discussed, with specific reference to Molecular Dynamics, Quantum Monte Carlo simulations, and Molecular Graphics applications. Recent installations of the FPS T-Series are highlighted, and examples of Molecular Graphics programs running on the FPS-5000 are shown

The heats of formation of a range of phosphorus containing molecules (P2, P4, PH, PH2, PH3, P2H2, P2H4, PO, PO2, PO3, P2O, P2O2, HPO, HPOH, H2POH, H3PO, HOPO, and HOPO2) have been determined by high level quantum chemical calculations. The equilibrium geometries and vibrational frequencies were computed via density functional theory, utilizing the B3LYP/6-31G(2df,p) functional and basis set. Atomization energies were obtained by the application of ab initio coupled cluster theory with single and double excitations from (spin)-restricted Hartree-Fock reference states with perturbative correction for triples [CCSD(T)], in conjunction with cc-pVnZ basis sets (n=T, Q, 5) which include an extra d function on the phosphorus atoms and diffuse functions on the oxygens, as recommended by Bauschlicher [J. Phys. Chem. A 103, 11126 (1999)]. The valence correlated atomization energies were extrapolated to the complete basis limit and corrected for core-valence (CV) correlation and scalar relativistic effects, as well as for basis set superposition errors (BSSE) in the CV terms. This methodology is effectively the same as the one adopted by Bauschlicher in his study of PO, PO2, PO3, HPO, HOPO, and HOPO2. Consequently, for these molecules the results of this work closely match Bauschlicher's computed values. The theoretical heats of formation, whose accuracy is estimated as ranging from ±1.0 to ±2.5 kcal mol-1, are consistent with the available experimental data. The current set of theoretical data represent a convenient benchmark, against which the results of other computational procedures, such as G3, G3X, and G3X2, can be compared. Despite the fact that G3X2 [which is an approximation to the quadratic CI procedure QCISD(T,Full)/G3Xlarge] is a formally higher level theory than G3X, the heats of formation obtained by these two methods are found to be of comparable accuracy. Both reproduce the benchmark heats of formation on the average to within ±2 kcal mol-1 and, for these

In the paper, the modern status of the theory of quantumcomputation is considered. The fundamental principles of quantumcomputers and their basic notions such as quantum processors and computational basis states of the quantum Turing machine as well as the quantum Fourier transform are discussed. Some possible experimental realizations on the basis of NMR methods are given

Proper mathematical skills are important for every science course and mathematics-intensive chemistry courses rely on a sound mathematical pre-knowledge. In the first-year quantumchemistry course at this university, it was noticed that many students lack basic mathematical knowledge. To tackle the

It is not often realized by chemists that the special theory of relativity is behind several aspects of quantumchemistry. The Schrdinger equation itself is based on relations between space-time and energy-momentum four vectors. Electron spin is, of course, the most obvious manifestation of relativity. The chemistry of some heavy elements is…

Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantumcomputers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantumcomputers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

Preface; 1. Cbits and Qbits; 2. General features and some simple examples; 3. Breaking RSA encryption with a quantumcomputer; 4. Searching with a quantumcomputer; 5. Quantum error correction; 6. Protocols that use just a few Qbits; Appendices; Index.

In molecular sciences, articles tend to revolve around 2D representations of 3D molecules, and sighted scientists often resort to 3D virtual reality software to study these molecules in detail. Blind and visually impaired (BVI) molecular scientists have access to a series of audio devices that can help them read the text in articles and work with computers. Reading articles published in this journal, though, is nearly impossible for them because they need to generate mental 3D images of molecules, but the article-reading software cannot do that for them. We have previously designed AsteriX, a web server that fully automatically decomposes articles, detects 2D plots of low molecular weight molecules, removes meta data and annotations from these plots, and converts them into 3D atomic coordinates. AsteriX-BVI goes one step further and converts the 3D representation into a 3D printable, haptic-enhanced format that includes Braille annotations. These Braille-annotated physical 3D models allow BVI scientists to generate a complete mental model of the molecule. AsteriX-BVI uses Molden to convert the meta data of quantumchemistry experiments into BVI friendly formats so that the entire line of scientific information that sighted people take for granted—from published articles, via printed results of computationalchemistry experiments, to 3D models—is now available to BVI scientists too. The possibilities offered by AsteriX-BVI are illustrated by a project on the isomerization of a sterol, executed by the blind co-author of this article (HBW).

Quantumcomputers can (in theory) solve certain problems far faster than a classical computer running any known classical algorithm. While existing technologies for building quantumcomputers are in their infancy, it is not too early to consider their scalability and reliability in the context of the design of large-scale quantumcomputers. To architect such systems, one must understand what it takes to design and model a balanced, fault-tolerant quantumcomputer architecture. The goal of this lecture is to provide architectural abstractions for the design of a quantumcomputer and to explore

Computationalchemistry is commonly addressed in the quantum mechanics course of undergraduate physical chemistry curricula. Since quantum mechanics traditionally follows the thermodynamics course, there is a lack of curricula relating computationalchemistry to thermodynamics. A method integrating molecular modeling software into a semester long…

performance driven optimization ofVLSI ... start-up company at lIT. Mumbai. ... 1 The best known algorithms for factorization ... make a measurement the quantum state continues to be ... cally in this way: if there is a source producing identical.

The following topics are dealt with: Reality in the test house, quantum teleportation, 100 years of quantum theory, the reality of quanta, interactionless quantum measurement, rules for quantumcomputers, quantumcomputers with ions, spintronics with diamond, the limits of the quantumcomputers, a view into the future of quantum optics. (HSI)

Tentative to build a computer, which can operate according to the quantum laws, has leaded to concept of quantumcomputing algorithms and hardware. In this review we highlight recent developments which point the way to quantumcomputing on the basis solid state nanostructures after some general considerations concerning quantum information science and introducing a set of basic requirements for any quantumcomputer proposal. One of the major direction of research on the way to quantumcomputing is to exploit the spin (in addition to the orbital) degree of freedom of the electron, giving birth to the field of spintronics. We address some semiconductor approach based on spin orbit coupling in semiconductor nanostructures. (authors)

This article introduces quantumcomputation by analogy with probabilistic computation. A basic description of the quantum search algorithm is given by representing the algorithm as a C program in a novel way.

Over the past two decades, quantumcomputing has become a popular and promising approach to trying to solve computationally difficult problems. Missing in many descriptions of quantumcomputing is just how probability enters into the process. Here, we discuss some simple examples of how uncertainty and probability enter, and how this and the ideas of quantumcomputing challenge our interpretations of quantum mechanics. It is found that this uncertainty can lead to intrinsic decoherence, and this raises challenges for error correction.

Over the past two decades, quantumcomputing has become a popular and promising approach to trying to solve computationally difficult problems. Missing in many descriptions of quantumcomputing is just how probability enters into the process. Here, we discuss some simple examples of how uncertainty and probability enter, and how this and the ideas of quantumcomputing challenge our interpretations of quantum mechanics. It is found that this uncertainty can lead to intrinsic decoherence, and this raises challenges for error correction. (viewpoint)

We review how some of the basic principles of Quantum Mechanics can be used in the field of computation. In particular, we explain why a quantumcomputer can perform certain tasks in a much more efficient way than the computers we have available nowadays. We give the requirements for a quantum system to be able to implement a quantumcomputer and illustrate these requirements in some particular physical situations. (Author) 16 refs

We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum S ^ z , M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed

A type of optics experiment called a boson sampler could be among the easiest routes to demonstrating the power of quantumcomputers. But recent work shows that super-classical boson sampling may be a long way off.

We briefly review what a quantumcomputer is, what it promises to do for us and why it is so hard to build one. Among the first applications anticipated to bear fruit is the quantum simulation of quantum systems. While most quantumcomputation is an extension of classical digital computation, quantum simulation differs fundamentally in how the data are encoded in the quantumcomputer. To perform a quantum simulation, the Hilbert space of the system to be simulated is mapped directly onto the Hilbert space of the (logical) qubits in the quantumcomputer. This type of direct correspondence is how data are encoded in a classical analogue computer. There is no binary encoding, and increasing precision becomes exponentially costly: an extra bit of precision doubles the size of the computer. This has important consequences for both the precision and error-correction requirements of quantum simulation, and significant open questions remain about its practicality. It also means that the quantum version of analogue computers, continuous-variable quantumcomputers, becomes an equally efficient architecture for quantum simulation. Lessons from past use of classical analogue computers can help us to build better quantum simulators in future.

The following topics are dealt with: Reality in the test facility, quantum teleportation, the reality of quanta, interaction-free quantum measurement, rules for quantumcomputers, quantumcomputers with ions, spintronics with diamond, the limits of the quantumcomputers, a view in the future of quantum optics. (HSI)

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantumcomputing are also presented.

A way of designing a scalable optical quantumcomputer based on the photon echo effect is proposed. Individual rare earth ions Pr{sup 3+}, regularly located in the lattice of the orthosilicate (Y{sub 2}SiO{sub 5}) crystal, are suggested to be used as optical qubits. Operations with qubits are performed using coherent and incoherent laser pulses. The operation protocol includes both the method of measurement-based quantumcomputations and the technique of optical computations. Modern hybrid photon echo protocols, which provide a sufficient quantum efficiency when reading recorded states, are considered as most promising for quantumcomputations and communications. (quantumcomputer)

A way of designing a scalable optical quantumcomputer based on the photon echo effect is proposed. Individual rare earth ions Pr 3+ , regularly located in the lattice of the orthosilicate (Y 2 SiO 5 ) crystal, are suggested to be used as optical qubits. Operations with qubits are performed using coherent and incoherent laser pulses. The operation protocol includes both the method of measurement-based quantumcomputations and the technique of optical computations. Modern hybrid photon echo protocols, which provide a sufficient quantum efficiency when reading recorded states, are considered as most promising for quantumcomputations and communications. (quantumcomputer)

We describe a simulation approach to study the functioning of QuantumComputer hardware. The latter is modeled by a collection of interacting spin-1/2 objects. The time evolution of this spin system maps one-to-one to a quantum program carried out by the QuantumComputer. Our simulation software

We describe a simulation approach to study the functioning of QuantumComputer hardware. The latter is modeled by a collection of interacting spin-1/2 objects. The time evolution of this spin system maps one-to-one to a quantum program carried out by the QuantumComputer. Our simulation software

Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory and computational modeling. Actinide compounds are challenging to computationalchemistry because of their complicated electron correlation effects and relativistic effects, including spin-orbit coupling effects. There have been significant developments in theoretical studies on actinide compounds in the past several years. The theoretical capabilities coupled with new experimental characterization techniques now offer a powerful combination for unraveling the complexities of actinide chemistry. In this talk, we will provide an overview of our own research in this field, with particular emphasis on applications of relativistic density functional and ab initio quantum chemical methods to the geometries, electronic structures, spectroscopy and excited-state properties of small actinide molecules such as CUO and UO 2 and some large actinide compounds relevant to separation and environment science. The performance of various density functional approaches and wavefunction theory-based electron correlation methods will be compared. The results of computational modeling on the vibrational, electronic, and NMR spectra of actinide compounds will be briefly discussed as well [1-4]. We will show that progress in relativistic quantumchemistry, computer hardware and computationalchemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry. (authors)

During 2016, we celebrate the 100th anniversary of the birth of Per-Olov Löwdin. He was appointed to the first Lehrstuhl in quantumchemistry at Uppsala University in 1960. Löwdin introduced quantumchemistry as a field in its own right by formulating its goals, establishing fundamental concepts, like the correlation energy, the method of configuration interaction, reduced density matrices, natural spin orbitals, charge and bond order matrices, symmetric orthogonalisation, and generalised self-consistent fields. His exposition of partitioning technique and perturbation theory, wave and reaction operators and associated non-linear summation techniques, introduced mathematical rigour and deductive order in the interpretative organisation of the new field. He brought the first computer to Uppsala University and pioneered the initiation of 'electronic brains' and anticipated their significance for quantumchemistry. Perhaps his single most influential contribution to the field was his education of two generations of future faculty in quantumchemistry through Summer Schools in the Scandinavian Mountains, Winter Institutes at Sanibel Island in the Gulf of Mexico. Per-Olov Löwdin founded the book series Advances in QuantumChemistry and the International Journal of QuantumChemistry. The evolution of quantumchemistry is appraised, starting from a collection of cross-disciplinary applications of quantum mechanics to the technologically advanced and predominant field of today, virtually used in all branches of chemistry. The scientific work of Per-Olov Löwdin has been crucial for the development of this new important province of science.

We analyze the stability of quantumcomputations on physically realizable quantumcomputers by simulating quantum spin models representing quantumcomputer hardware. Examples of logically identical implementations of the controlled-NOT operation are used to demonstrate that the results of a quantum

We introduce ways to measure information storage in quantum systems, using a recently introduced computation-theoretic model that accounts for measurement effects. The first, the quantum excess entropy, quantifies the shared information between a quantum process's past and its future. The second, the quantum transient information, determines the difficulty with which an observer comes to know the internal state of a quantum process through measurements. We contrast these with von Neumann entropy and quantum entropy rate and provide a closed-form expression for the latter for the class of deterministic quantum processes

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantumcomputer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantumcomputers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantumcomputers. Our results demonstrate that quantumcomputers will be able to tackle important problems in chemistry without requiring exorbitant resources.

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantumcomputer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantumcomputers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantumcomputers. Our results demonstrate that quantumcomputers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantumcomputer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantumcomputers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantumcomputers. Our results demonstrate that quantumcomputers will be able to tackle important problems in chemistry without requiring exorbitant resources.

In this text we present a technical overview of the emerging field of quantumcomputation along with new research results by the authors. What distinguishes our presentation from that of others is our focus on the relationship between quantumcomputation and computer science. Specifically, our emphasis is on the computational model of quantumcomputing rather than on the engineering issues associated with its physical implementation. We adopt this approach for the same reason that a book on computer programming doesn't cover the theory and physical realization of semiconductors. Another distin

By the year 2020, the basic memory components of a computer will be the size of individual atoms. At such scales, the current theory of computation will become invalid. ""Quantumcomputing"" is reinventing the foundations of computer science and information theory in a way that is consistent with quantum physics - the most accurate model of reality currently known. Remarkably, this theory predicts that quantumcomputers can perform certain tasks breathtakingly faster than classical computers -- and, better yet, can accomplish mind-boggling feats such as teleporting information, breaking suppos

Blind quantumcomputation allows a client without quantum abilities to interact with a quantum server to perform a unconditional secure computing protocol, while protecting client's privacy. Motivated by confidentiality of blind quantumcomputation, a blind quantum signature scheme is designed with laconic structure. Different from the traditional signature schemes, the signing and verifying operations are performed through measurement-based quantumcomputation. Inputs of blind quantumcomputation are securely controlled with multi-qubit entangled states. The unique signature of the transmitted message is generated by the signer without leaking information in imperfect channels. Whereas, the receiver can verify the validity of the signature using the quantum matching algorithm. The security is guaranteed by entanglement of quantum system for blind quantumcomputation. It provides a potential practical application for e-commerce in the cloud computing and first-generation quantumcomputation.

The 1988 progress report of the Polytechnic School research team, concerning the quantumchemistry and the scientific calculus. The research program involves the following topics: the transition metals - carbon monoxide systems, which are a suitable model for the chemisorption phenomena; the introduction of the vibronic perturbations in the magnetic screen constants; the gauge invariance method (used in the calculation of the magnetic perturbations), extended to the case of the static or dynamic electrical polarizabilities. The published papers, the congress communications and the thesis are listed [fr

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantumcomputers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Quantum analog computing is based upon similarity between mathematical formalism of quantum mechanics and phenomena to be computed. It exploits a dynamical convergence of several competing phenomena to an attractor which can represent an externum of a function, an image, a solution to a system of ODE, or a stochastic process.

The subject of this book is the application of the second quantized approach to quantumchemistry. Second quantization is an alternative tool for dealing with many-electron theory. The vast majority of quantum chemical problems are more easily treated using second quantization as a language. This book offers a simple and pedagogical presentation of the theory and some applications. The reader is not supposed to be trained in higher mathematics, though familiarity with elementary quantum mechanics and quantumchemistry is assumed. Besides the basic formalism and standard illustrative applications, some recent topics of quantumchemistry are reviewed in some detail. This book bridges the gap between sophisticated quantum theory and practical quantumchemistry. (orig.)

Advances in theoretical and computational methods, coupled with the rapid development of powerful and inexpensive computers, fuel the current rapid development in computationalquantumchemistry (QC). Nowhere is this more evident than in the areas of QC most relevant to combustion: the description of bond breaking and rate phenomena. although the development of faster computers with larger memories has had a major impact on the scope of problems that can be addressed with QC, the development of new theoretical techniques and capabilities is responsible for adding new dimensions in QC and has paved the way for the unification of QC electronic structure calculations with statistical and dynamical models of chemical reactions. These advances will be stressed in this chapter. This paper describes past accomplishments selectively to set the stage for discussion of ideas or techniques that we believe will have significant impact on combustion research. Thus, the focus of the chapter is as much on the future as it is on the past

Quantumcomputers hold the promise of solving certain computational tasks much more efficiently than classical computers. We review recent experimental advances towards a quantumcomputer with trapped ions. In particular, various implementations of qubits, quantum gates and some key experiments are discussed. Furthermore, we review some implementations of quantum algorithms such as a deterministic teleportation of quantum information and an error correction scheme

Task 41 is composed of two parts: (1) analysis and design studies related to the Numerical Aerodynamic Simulation (NAS) Extended Operating Configuration (EOC) and (2) computationalchemistry. During the first half of 1987, Dr. Levin served as a member of an advanced system planning team to establish the requirements, goals, and principal technical characteristics of the NAS EOC. A paper entitled 'Scaling of Data Communications for an Advanced Supercomputer Network' is included. The high temperature transport properties (such as viscosity, thermal conductivity, etc.) of the major constituents of air (oxygen and nitrogen) were correctly determined. The results of prior ab initio computer solutions of the Schroedinger equation were combined with the best available experimental data to obtain complete interaction potentials for both neutral and ion-atom collision partners. These potentials were then used in a computer program to evaluate the collision cross-sections from which the transport properties could be determined. A paper entitled 'High Temperature Transport Properties of Air' is included.

The U.S. Department of Energy (DOE) is joining the quest to develop quantumcomputers, devices that would exploit quantum mechanics to crack problems that overwhelm conventional computers. The initiative comes as Google and other companies race to build a quantumcomputer that can demonstrate "quantum supremacy" by beating classical computers on a test problem. But reaching that milestone will not mean practical uses are at hand, and the new $40 million DOE effort is intended to spur the development of useful quantumcomputing algorithms for its work in chemistry, materials science, nuclear physics, and particle physics. With the resources at its 17 national laboratories, DOE could play a key role in developing the machines, researchers say, although finding problems with which quantumcomputers can help isn't so easy.

We describe a simulation method for a quantum spin model of a generic, general purpose quantumcomputer. The use of this quantumcomputer simulator is illustrated through several implementations of Grover’s database search algorithm. Some preliminary results on the stability of quantum algorithms

There is compelling theoretical evidence that quantum physics will change the face of information science. Exciting progress has been made during the last two decades towards the building of a large scale quantumcomputer. A quantum group approach stands out as a promising route to this holy grail, and provides hope that we may have quantumcomputers in our future.

The significance of quantumcomputation for cryptography is discussed. Following a brief survey of the requirements for quantumcomputational hardware, an overview of the ion trap quantumcomputation project at Los Alamos is presented. The physical limitations to quantumcomputation with trapped ions are analyzed and an assessment of the computational potential of the technology is made.

The origin of wave mechanics, which is now called quantum mechanics, is evoked. The main stages of the birth of quantumchemistry are related as resulting from the application of quantum mechanics to the study of molecular properties and chemical reactions. (author). 14 refs

I assess the potential of quantumcomputation. Broad and important applications must be found to justify construction of a quantumcomputer; I review some of the known quantum algorithms and consider the prospects for finding new ones. Quantumcomputers are notoriously susceptible to making errors; I discuss recently developed fault-tolerant procedures that enable a quantumcomputer with noisy gates to perform reliably. Quantumcomputing hardware is still in its infancy; I comment on the spec...

An introduction was provided in the first issue by way of an Editorial to this special two issue volume of Current Physical Chemistry – “Quantum Nanobiology and Biophysical Chemistry” [1]. The Guest Editors would like to thank all the authors and referees who have contributed to this second issue....... Wu et al. use density functional theory to explore the use of Ni/Fe bimetallic nanotechnology in the bioremediation of decabromo-diphenyl esters. Araújo-Chaves et al. explore the binding and reactivity of Mn(III) porphyrins in the membrane mimetic setting of model liposomal systems. Claussen et al....... demonstrate extremely low detection performance of acyl-homoserine lactone in a biologically relevant system using surface enhanced Raman spectroscopy. Sugihara and Bondar evaluate the influence of methyl-groups and the protein environment on retinal geometries in rhodopsin and bacteriorhodopsin, two...

Digital computers are machines that can be programmed to perform logical and arithmetical operations. Contemporary digital computers are ''universal,'' in the sense that a program that runs on one computer can, if properly compiled, run on any other computer that has access to enough memory space and time. Any one universal computer can simulate the operation of any other; and the set of tasks that any such machine can perform is common to all universal machines. Since Bennett's discovery that computation can be carried out in a non-dissipative fashion, a number of Hamiltonian quantum-mechanical systems have been proposed whose time-evolutions over discrete intervals are equivalent to those of specific universal computers. The first quantum-mechanical treatment of computers was given by Benioff, who exhibited a Hamiltonian system with a basis whose members corresponded to the logical states of a Turing machine. In order to make the Hamiltonian local, in the sense that its structure depended only on the part of the computation being performed at that time, Benioff found it necessary to make the Hamiltonian time-dependent. Feynman discovered a way to make the computational Hamiltonian both local and time-independent by incorporating the direction of computation in the initial condition. In Feynman's quantumcomputer, the program is a carefully prepared wave packet that propagates through different computational states. Deutsch presented a quantumcomputer that exploits the possibility of existing in a superposition of computational states to perform tasks that a classical computer cannot, such as generating purely random numbers, and carrying out superpositions of computations as a method of parallel processing. In this paper, we show that such computers, by virtue of their common function, possess a common form for their quantum dynamics

The logic which describes quantum robots is not orthodox quantum logic, but a deductive calculus which reproduces the quantum tasks (computational processes, and actions) taking into account quantum superposition and quantum entanglement. A way toward the realization of intelligent quantum robots is to adopt a quantum metalanguage to control quantum robots. A physical implementation of a quantum metalanguage might be the use of coherent states in brain signals.

We show a representation of QuantumComputers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.

We show a representation of QuantumComputers defines Quantum Turing Machines with associated Quantum Grammars. We then create examples of Quantum Grammars. Lastly we develop an algebraic approach to high level Quantum Languages using Quantum Assembly language and Quantum C language as examples.

This paper reports that current conceptions of quantum mechanical computers inherit from conventional digital machines two apparently interacting features, machine imperfection and temporal development of the computational process. On account of machine imperfection, the process would become ideally reversible only in the limiting case of zero speed. Therefore the process is irreversible in practice and cannot be considered to be a fundamental quantum one. By giving up classical features and using a linear, reversible and non-sequential representation of the computational process - not realizable in classical machines - the process can be identified with the mathematical form of a quantum steady state. This form of steady quantumcomputation would seem to have an important bearing on the notion of cognition.

This paper reports that current conceptions of quantum mechanical computers inherit from conventional digital machines two apparently interacting features, machine imperfection and temporal development of the computational process. On account of machine imperfection, the process would become ideally reversible only in the limiting case of zero speed. Therefore the process is irreversible in practice and cannot be considered to be a fundamental quantum one. By giving up classical features and using a linear, reversible and non-sequential representation of the computational process - not realizable in classical machines - the process can be identified with the mathematical form of a quantum steady state. This form of steady quantumcomputation would seem to have an important bearing on the notion of cognition

In the recent years, the field of adiabatic quantumcomputing has gained importance due to the advances in the realisation of such machines, especially by the company D-Wave Systems. These machines are suited to solve discrete optimisation problems which are typically very hard to solve on a classical computer. Due to the quantum nature of the device it is assumed that there is a substantial speedup compared to classical HPC facilities. We explain the basic principles of adiabatic ...

Quantum R-matrices, the entangling deformations of non-entangling (classical) permutations, provide a distinguished basis in the space of unitary evolutions and, consequently, a natural choice for a minimal set of basic operations (universal gates) for quantumcomputation. Yet they play a special role in group theory, integrable systems and modern theory of non-perturbative calculations in quantum field and string theory. Despite recent developments in those fields the idea of topological quantumcomputing and use of R-matrices, in particular, practically reduce to reinterpretation of standard sets of quantum gates, and subsequently algorithms, in terms of available topological ones. In this paper we summarize a modern view on quantum R-matrix calculus and propose to look at the R-matrices acting in the space of irreducible representations, which are unitary for the real-valued couplings in Chern-Simons theory, as the fundamental set of universal gates for topological quantumcomputer. Such an approach calls for a more thorough investigation of the relation between topological invariants of knots and quantum algorithms.

Full Text Available Quantum R-matrices, the entangling deformations of non-entangling (classical permutations, provide a distinguished basis in the space of unitary evolutions and, consequently, a natural choice for a minimal set of basic operations (universal gates for quantumcomputation. Yet they play a special role in group theory, integrable systems and modern theory of non-perturbative calculations in quantum field and string theory. Despite recent developments in those fields the idea of topological quantumcomputing and use of R-matrices, in particular, practically reduce to reinterpretation of standard sets of quantum gates, and subsequently algorithms, in terms of available topological ones. In this paper we summarize a modern view on quantum R-matrix calculus and propose to look at the R-matrices acting in the space of irreducible representations, which are unitary for the real-valued couplings in Chern–Simons theory, as the fundamental set of universal gates for topological quantumcomputer. Such an approach calls for a more thorough investigation of the relation between topological invariants of knots and quantum algorithms.

We develop a layered quantum-computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantumcomputer while constructing a cohesive device design. We discuss many of the prominent techniques for implementing circuit-model quantumcomputing and introduce several new methods, with an emphasis on employing surface-code quantum error correction. In doing so, we propose a new quantum-computer architecture based on optical control of quantum dot...

A 14-item, multiple-choice diagnostic assessment tool, the quantumchemistry concept inventory or QCCI, is presented. Items were developed based on published student misconceptions and content coverage and then piloted and used in advanced physical chemistry undergraduate courses. In addition to the instrument itself, data from both a pretest,…

Quantumcomputing is a new computational paradigm that is expected to lie beyond the standard model of computation. This implies a quantumcomputer can solve problems that can't be solved by a conventional computer with tractable overhead. To fully harness this power we need a universal fault-tolerant quantumcomputer. However the overhead in building such a machine is high and a full solution appears to be many years away. Nevertheless, we believe that we can build machines in the near term that cannot be emulated by a conventional computer. It is then interesting to ask what these can be used for. In this talk we will present our advances in simulating complex quantum systems with noisy quantumcomputers. We will show experimental implementations of this on some small quantumcomputers.

This book examines density functional theory based on the foundation of quantumchemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

We discuss the notion of quantumcomputational webs: These are quantum states universal for measurement-based computation, which can be built up from a collection of simple primitives. The primitive elements--reminiscent of building blocks in a construction kit--are (i) one-dimensional states (computationalquantum wires) with the power to process one logical qubit and (ii) suitable couplings, which connect the wires to a computationally universal web. All elements are preparable by nearest-neighbor interactions in a single pass, of the kind accessible in a number of physical architectures. We provide a complete classification of qubit wires, a physically well-motivated class of universal resources that can be fully understood. Finally, we sketch possible realizations in superlattices and explore the power of coupling mechanisms based on Ising or exchange interactions.

We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantumcomputer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.

In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computationalchemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computationalchemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computationalchemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computationalchemistry simulation based on the UA-QCMD method for

We discuss models of computing that are beyond classical. The primary motivation is to unearth the cause of nonclassical advantages in computation. Completeness results from computational complexity theory lead to the identification of very disparate problems, and offer a kaleidoscopic view into the realm of quantum enhancements in computation. Emphasis is placed on the `power of one qubit' model, and the boundary between quantum and classical correlations as delineated by quantum discord. A ...

Various algebraic approaches of quantumchemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed

Various algebraic approaches of quantumchemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed.

What is -topological- about topological quantum states? How many types of topological quantum phases are there? What is a zero-energy Majorana mode, how can it be realized in a solid state system, and how can it be used as a platform for topological quantumcomputation? What is quantumcomputation and what makes it different from classical computation? Addressing these and other related questions, Introduction to Topological Quantum Matter & QuantumComputation provides an introduction to and a synthesis of a fascinating and rapidly expanding research field emerging at the crossroads of condensed matter physics, mathematics, and computer science. Providing the big picture, this book is ideal for graduate students and researchers entering this field as it allows for the fruitful transfer of paradigms and ideas amongst different areas, and includes many specific examples to help the reader understand abstract and sometimes challenging concepts. It explores the topological quantum world beyond the well-know...

Quantumcomputers promise to exploit counterintuitive quantum physics principles like superposition, entanglement, and uncertainty to solve problems using fundamentally fewer steps than any conventional computer ever could. The mere possibility of such a device has sharpened our understanding of quantum coherent information, just as lasers did for our understanding of coherent light. The chief obstacle to developing quantumcomputer technology is decoherence--one of the fastest phenomena in all of physics. In principle, decoherence can be overcome by using clever entangled redundancies in a process called fault-tolerant quantum error correction. However, the quality and scale of technology required to realize this solution appears distant. An exciting alternative is a proposal called ``adiabatic'' quantumcomputing (AQC), in which adiabatic quantum physics keeps the computer in its lowest-energy configuration throughout its operation, rendering it immune to many decoherence sources. The Adiabatic Quantum Architectures In Ultracold Systems (AQUARIUS) Grand Challenge Project at Sandia seeks to demonstrate this robustness in the laboratory and point a path forward for future hardware development. We are building devices in AQUARIUS that realize the AQC architecture on up to three quantum bits (``qubits'') in two platforms: Cs atoms laser-cooled to below 5 microkelvin and Si quantum dots cryo-cooled to below 100 millikelvin. We are also expanding theoretical frontiers by developing methods for scalable universal AQC in these platforms. We have successfully demonstrated operational qubits in both platforms and have even run modest one-qubit calculations using our Cs device. In the course of reaching our primary proof-of-principle demonstrations, we have developed multiple spinoff technologies including nanofabricated diffractive optical elements that define optical-tweezer trap arrays and atomic-scale Si lithography commensurate with placing individual donor atoms with

Basic concepts of quantum information theory, principles of quantum calculations and the possibility of creation on this basis unique on calculation power and functioning principle device, named quantumcomputer, are concerned. The main blocks of quantum logic, schemes of quantum calculations implementation, as well as some known today effective quantum algorithms, called to realize advantages of quantum calculations upon classical, are presented here. Among them special place is taken by Shor's algorithm of number factorization and Grover's algorithm of unsorted database search. Phenomena of decoherence, its influence on quantumcomputer stability and methods of quantum errors correction are described

Classical and quantum parallelism are deeply different, although it is sometimes claimed that quantum Turing machines are nothing but special examples of classical probabilistic machines. We introduce the concepts of deterministic state machine, classical probabilistic state machine and quantum state machine. On this basis, we discuss the question: To what extent can quantum state machines be simulated by classical probabilistic state machines? Each state machine is devoted to a single task determined by its program. Real computers, however, behave differently, being able to solve different kinds of problems. This capacity can be modeled, in the quantum case, by the mathematical notion of abstract quantumcomputing machine, whose different programs determine different quantum state machines. The computations of abstract quantumcomputing machines can be linguistically described by the formulas of a particular form of quantum logic, termed quantumcomputational logic.

Adiabatic quantumcomputing (AQC) started as an approach to solving optimization problems and has evolved into an important universal alternative to the standard circuit model of quantumcomputing, with deep connections to both classical and quantum complexity theory and condensed matter physics. This review gives an account of the major theoretical developments in the field, while focusing on the closed-system setting. The review is organized around a series of topics that are essential to an understanding of the underlying principles of AQC, its algorithmic accomplishments and limitations, and its scope in the more general setting of computational complexity theory. Several variants are presented of the adiabatic theorem, the cornerstone of AQC, and examples are given of explicit AQC algorithms that exhibit a quantum speedup. An overview of several proofs of the universality of AQC and related Hamiltonian quantum complexity theory is given. Considerable space is devoted to stoquastic AQC, the setting of most AQC work to date, where obstructions to success and their possible resolutions are discussed.

Quantumcomputers, besides offering substantial computational speedups, are also expected to preserve the privacy of a computation. We present an experimental demonstration of blind quantumcomputing in which the input, computation, and output all remain unknown to the computer. We exploit the conceptual framework of measurement-based quantumcomputation that enables a client to delegate a computation to a quantum server. Various blind delegated computations, including one- and two-qubit gates and the Deutsch and Grover quantum algorithms, are demonstrated. The client only needs to be able to prepare and transmit individual photonic qubits. Our demonstration is crucial for unconditionally secure quantum cloud computing and might become a key ingredient for real-life applications, especially when considering the challenges of making powerful quantumcomputers widely available.

We propose a parallel quantumcomputing mode for ensemble quantumcomputer. In this mode, some qubits are in pure states while other qubits are in mixed states. It enables a single ensemble quantumcomputer to perform 'single-instruction-multidata' type of parallel computation. Parallel quantumcomputing can provide additional speedup in Grover's algorithm and Shor's algorithm. In addition, it also makes a fuller use of qubit resources in an ensemble quantumcomputer. As a result, some qubits discarded in the preparation of an effective pure state in the Schulman-Varizani and the Cleve-DiVincenzo algorithms can be reutilized

The physics of quantum walks on graphs is formulated in Hamiltonian language, both for simple quantum walks and for composite walks, where extra discrete degrees of freedom live at each node of the graph. It is shown how to map between quantum walk Hamiltonians and Hamiltonians for qubit systems and quantum circuits; this is done for both single-excitation and multiexcitation encodings. Specific examples of spin chains, as well as static and dynamic systems of qubits, are mapped to quantum walks, and walks on hyperlattices and hypercubes are mapped to various gate systems. We also show how to map a quantum circuit performing the quantum Fourier transform, the key element of Shor's algorithm, to a quantum walk system doing the same. The results herein are an essential preliminary to a Hamiltonian formulation of quantum walks in which coupling to a dynamic quantum environment is included

Abstract. The existence of entangled quantum states gives extra power to quantumcomputers over their classical counterparts. Quantum entanglement shows up qualitatively at the level of two qubits. We demonstrate that the one- and the two-bit Deutsch-Jozsa algorithm does not require entanglement and can be mapped ...

The DiVincenzo criteria for implementing a quantumcomputer have been seminal in focusing both experimental and theoretical research in quantum-information processing. These criteria were formulated specifically for the circuit model of quantumcomputing. However, several new models for quantumcomputing (paradigms) have been proposed that do not seem to fit the criteria well. Therefore, the question is what are the general criteria for implementing quantumcomputers. To this end, a formal operational definition of a quantumcomputer is introduced. It is then shown that, according to this definition, a device is a quantumcomputer if it obeys the following criteria: Any quantumcomputer must consist of a quantum memory, with an additional structure that (1) facilitates a controlled quantum evolution of the quantum memory; (2) includes a method for information theoretic cooling of the memory; and (3) provides a readout mechanism for subsets of the quantum memory. The criteria are met when the device is scalable and operates fault tolerantly. We discuss various existing quantumcomputing paradigms and how they fit within this framework. Finally, we present a decision tree for selecting an avenue toward building a quantumcomputer. This is intended to help experimentalists determine the most natural paradigm given a particular physical implementation.

We present a hybrid model of the unitary-evolution-based quantumcomputation model and the measurement-based quantumcomputation model. In the hybrid model, part of a quantum circuit is simulated by unitary evolution and the rest by measurements on star graph states, thereby combining the advantages of the two standard quantumcomputation models. In the hybrid model, a complicated unitary gate under simulation is decomposed in terms of a sequence of single-qubit operations, the controlled-z gates, and multiqubit rotations around the z axis. Every single-qubit and the controlled-z gate are realized by a respective unitary evolution, and every multiqubit rotation is executed by a single measurement on a required star graph state. The classical information processing in our model requires only an information flow vector and propagation matrices. We provide the implementation of multicontrol gates in the hybrid model. They are very useful for implementing Grover's search algorithm, which is studied as an illustrative example.

In this paper, we present a high level view of the heterogeneous quantumcomputer architecture as any future quantumcomputer will consist of both a classical and quantumcomputing part. The classical part is needed for error correction as well as for the execution of algorithms that contain both

Full Text Available We develop a layered quantum-computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantumcomputer while constructing a cohesive device design. We discuss many of the prominent techniques for implementing circuit-model quantumcomputing and introduce several new methods, with an emphasis on employing surface-code quantum error correction. In doing so, we propose a new quantum-computer architecture based on optical control of quantum dots. The time scales of physical-hardware operations and logical, error-corrected quantum gates differ by several orders of magnitude. By dividing functionality into layers, we can design and analyze subsystems independently, demonstrating the value of our layered architectural approach. Using this concrete hardware platform, we provide resource analysis for executing fault-tolerant quantum algorithms for integer factoring and quantum simulation, finding that the quantum-dot architecture we study could solve such problems on the time scale of days.

The ever-increasing impact of molecular quantum calculations over chemical sciences implies a strong and urgent need for the elaboration of proper teaching strategies in university curricula. In such perspective, this paper proposes an extensive project for a student-driven, cooperative, from-scratch implementation of a general Hartree-Fock…

This book provides non-specialists with a basic understanding of the underlying concepts of quantumchemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. The emphasis of QuantumChemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference.

In everyday life, practically all the information which is processed, exchanged or stored is coded in the form of discrete entities called bits, which take two values only, by convention 0 and 1. With the present technology for computers and optical fibers, bits are carried by electrical currents and electromagnetic waves corresponding to macroscopic fluxes of electrons and photons, and they are stored in memories of various kinds, for example, magnetic memories. Although quantum physics is the basic physics which underlies the operation of a transistor (Chapter 6) or of a laser (Chapter 4), each exchanged or processed bit corresponds to a large number of elementary quantum systems, and its behavior can be described classically due to the strong interaction with the environment (Chapter 9). For about thirty years, physicists have learned to manipulate with great accuracy individual quantum systems: photons, electrons, neutrons, atoms, and so forth, which opens the way to using two-state quantum systems, such as the polarization states of a photon (Chapter 2) or the two energy levels of an atom or an ion (Chapter 4) in order to process, exchange or store information. In § 2.3.2, we used the two polarization states of a photon, vertical (V) and horizontal (H), to represent the values 0 and 1 of a bit and to exchange information. In what follows, it will be convenient to use Dirac's notation (see Appendix A.2.2 for more details), where a vertical polarization state is denoted by |V> or |0> and a horizontal one by |H> or |1>, while a state with arbitrary polarization will be denoted by |ψ>. The polarization states of a photon give one possible realization of a quantum bit, or for short a qubit. Thanks to the properties of quantum physics, quantumcomputers using qubits, if they ever exist, would outperform classical computers for some specific, but very important, problems. In Sections 8.1 and 8.2, we describe some typical quantum algorithms and, in order to do so

In this paper we discuss quantumcomputational restrictions on the types of thought experiments recently used by Almheiri, Marolf, Polchinski, and Sully to argue against the smoothness of black hole horizons. We argue that the quantumcomputations required to do these experiments would take a time which is exponential in the entropy of the black hole under study, and we show that for a wide variety of black holes this prevents the experiments from being done. We interpret our results as motivating a broader type of nonlocality than is usually considered in the context of black hole thought experiments, and claim that once this type of nonlocality is allowed there may be no need for firewalls. Our results do not threaten the unitarity of black hole evaporation or the ability of advanced civilizations to test it.

The ability to perform computations on encrypted data is a powerful tool for protecting privacy. Recently, protocols to achieve this on classical computing systems have been found. Here, we present an efficient solution to the quantum analogue of this problem that enables arbitrary quantumcomputations to be carried out on encrypted quantum data. We prove that an untrusted server can implement a universal set of quantum gates on encrypted quantum bits (qubits) without learning any information about the inputs, while the client, knowing the decryption key, can easily decrypt the results of the computation. We experimentally demonstrate, using single photons and linear optics, the encryption and decryption scheme on a set of gates sufficient for arbitrary quantumcomputations. As our protocol requires few extra resources compared with other schemes it can be easily incorporated into the design of future quantum servers. These results will play a key role in enabling the development of secure distributed quantum systems.

Recent experiments with increasingly larger numbers of qubits have sparked renewed interest in adiabatic quantumcomputation, and in particular quantum annealing. A central question that is repeatedly asked is whether quantum features of the evolution can survive over the long time scales used for quantum annealing relative to standard measures of the decoherence time. We reconsider the role of decoherence in adiabatic quantumcomputation and quantum annealing using the adiabatic quantum master-equation formalism. We restrict ourselves to the weak-coupling and singular-coupling limits, which correspond to decoherence in the energy eigenbasis and in the computational basis, respectively. We demonstrate that decoherence in the instantaneous energy eigenbasis does not necessarily detrimentally affect adiabatic quantumcomputation, and in particular that a short single-qubit T2 time need not imply adverse consequences for the success of the quantum adiabatic algorithm. We further demonstrate that boundary cancellation methods, designed to improve the fidelity of adiabatic quantumcomputing in the closed-system setting, remain beneficial in the open-system setting. To address the high computational cost of master-equation simulations, we also demonstrate that a quantum Monte Carlo algorithm that explicitly accounts for a thermal bosonic bath can be used to interpolate between classical and quantum annealing. Our study highlights and clarifies the significantly different role played by decoherence in the adiabatic and circuit models of quantumcomputing.

A programmable architecture called “quantum FPGA (field-programmable gate array)” (QFPGA) is presented for quantumcomputing, which is a hybrid model combining the advantages of the qubus system and the measurement-based quantumcomputation. There are two kinds of buses in QFPGA, the local bus and

A method is described for calculating the heat generated in a quantumcomputer due to loss of quantum phase information. Amazingly enough, this heat generation can take place at zero temperature. and may explain why it is impossible to extract energy from vacuum fluctuations. Implications for optical computers and quantum cosmology are also briefly discussed.

Quantumcomputers hold great promises for the future of computation. In this paper, this new kind of computing device is presented, together with a short survey of the status of research in this field. The principal algorithms are introduced, with an emphasis on the applications of quantumcomputing to physics. Experimental implementations are also briefly discussed

Identifying and designing physical systems for use as qubits, the basic units of quantum information, are critical steps in the development of a quantumcomputer. Among the possibilities in the solid state, a defect in diamond known as the nitrogen-vacancy (NV(-1)) center stands out for its robustness--its quantum state can be initialized, manipulated, and measured with high fidelity at room temperature. Here we describe how to systematically identify other deep center defects with similar quantum-mechanical properties. We present a list of physical criteria that these centers and their hosts should meet and explain how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate defect systems. To illustrate these points in detail, we compare electronic structure calculations of the NV(-1) center in diamond with those of several deep centers in 4H silicon carbide (SiC). We then discuss the proposed criteria for similar defects in other tetrahedrally coordinated semiconductors.

Quantum walks are the quantum-mechanical analog of random walks, in which a quantum ''walker'' evolves between initial and final states by traversing the edges of a graph, either in discrete steps from node to node or via continuous evolution under the Hamiltonian furnished by the adjacency matrix of the graph. We present a hybrid scheme for universal quantumcomputation in which a quantum walker takes discrete steps of continuous evolution. This ''discontinuous'' quantum walk employs perfect quantum-state transfer between two nodes of specific subgraphs chosen to implement a universal gate set, thereby ensuring unitary evolution without requiring the introduction of an ancillary coin space. The run time is linear in the number of simulated qubits and gates. The scheme allows multiple runs of the algorithm to be executed almost simultaneously by starting walkers one time step apart.

Full Text Available We present a scheme to use external quantum devices using the universal quantumcomputer previously constructed. We thereby show how the universal quantumcomputer can utilize networked quantum information resources to carry out local computations. Such information may come from specialized quantum devices or even from remote universal quantumcomputers. We show how to accomplish this by devising universal quantumcomputer programs that implement well known oracle based quantum algorithms, namely the Deutsch, Deutsch-Jozsa, and the Grover algorithms using external black-box quantum oracle devices. In the process, we demonstrate a method to map existing quantum algorithms onto the universal quantumcomputer.

Possible forms of artificial intelligence (AI) support for quantumchemistry are discussed. Questions addressed include: what kind of support is desirable, what kind of support is feasible, what can we expect in the coming years. Advantages and disadvantages of current AI techniques are presented and it is argued that at present the memory-based systems are the most effective for large scale applications. Such systems may be used to predict the accuracy of calculations and to select the least expensive methods and basis sets belonging to the same accuracy class. Advantages of the Feature Space Mapping as an improvement on the memory based systems are outlined and some results obtained in classification problems given. Relevance of such classification systems to computationalchemistry is illustrated with two examples showing similarity of results obtained by different methods that take electron correlation into account.

Quantumcomputers are by their nature many particle quantum systems. Both the many-particle arrangement and being quantum are necessary for the existence of the entangled states, which are responsible for the parallelism of the quantumcomputers. Second quantization is a very important approximate method of describing such systems. This lecture will present the general idea of the second quantization, and discuss shortly some of the most important formulations of second quantization.

It is well known that for certain tasks, quantumcomputing outperforms classical computing. A growing number of contributions try to use this advantage in order to improve or extend classical machine learning algorithms by methods of quantum information theory. This paper gives a brief introduction into quantum machine learning using the example of pattern classification. We introduce a quantum pattern classification algorithm that draws on Trugenberger's proposal for measuring the Hamming di...

Using readily available computational applications and resources, students can construct a high-level ab initio potential energy surface (PES) for the argon dimer. From this information, they can obtain detailed molecular constants of the dimer, including its dissociation energy, which compare well with experimental determinations. Using both…

Tasked with the challenge to build better and better computers, quantumcomputing and classical computing face the same conundrum: the success of classical computing systems. Small quantumcomputing systems have been demonstrated, and intermediate-scale systems are on the horizon, capable of calculating numeric results or simulating physical systems far beyond what humans can do by hand. However, to be commercially viable, they must surpass what our wildly successful, highly advanced classica...

The following topics are dealt with: Reality in the test facility, quantum teleportation, the reality of quanta, interaction-free quantum measurement, rules for quantumcomputers, quantumcomputers with ions, spintronics with diamond, the limits of the quantumcomputers, a view in the future of quantum optics. (HSI)

We describe portable software to simulate universal quantumcomputers on massive parallel Computers. We illustrate the use of the simulation software by running various quantum algorithms on different computer architectures, such as a IBM BlueGene/L, a IBM Regatta p690+, a Hitachi SR11000/J1, a Cray

We investigate the possibility of "having someone carry out the work of executing a function for you, but without letting him learn anything about your input". Say Alice wants Bob to compute some known function f upon her input x, but wants to prevent Bob from learning anything about x. The situa......We investigate the possibility of "having someone carry out the work of executing a function for you, but without letting him learn anything about your input". Say Alice wants Bob to compute some known function f upon her input x, but wants to prevent Bob from learning anything about x....... The situation arises for instance if client Alice has limited computational resources in comparison with mistrusted server Bob, or if x is an inherently mobile piece of data. Could there be a protocol whereby Bob is forced to compute f(x) "blindly", i.e. without observing x? We provide such a blind computation...... protocol for the class of functions which admit an efficient procedure to generate random input-output pairs, e.g. factorization. The cheat-sensitive security achieved relies only upon quantum theory being true. The security analysis carried out assumes the eavesdropper performs individual attacks....

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

Quantumcomputation is a fast-growing, multi-disciplinary research field. The purpose of a quantumcomputer is to execute quantum algorithms that efficiently solve computational problems intractable within the existing paradigm of 'classical' computing built on bits and Boolean gates. While collaboration between computer scientists, physicists, chemists, engineers, mathematicians and others is essential to the project's success, traditional disciplinary boundaries can hinder progress and make communicating the aims of quantumcomputing and future technologies difficult. We have developed a four minute animation as a tool for representing, understanding and communicating a silicon-based solid-state quantumcomputer to a variety of audiences, either as a stand-alone animation to be used by expert presenters or embedded into a longer movie as short animated sequences. The paper includes a generally applicable recipe for successful scientific animation production.

Quantumcomputation is a fast-growing, multi-disciplinary research field. The purpose of a quantumcomputer is to execute quantum algorithms that efficiently solve computational problems intractable within the existing paradigm of 'classical' computing built on bits and Boolean gates. While collaboration between computer scientists, physicists, chemists, engineers, mathematicians and others is essential to the project's success, traditional disciplinary boundaries can hinder progress and make communicating the aims of quantumcomputing and future technologies difficult. We have developed a four minute animation as a tool for representing, understanding and communicating a silicon-based solid-state quantumcomputer to a variety of audiences, either as a stand-alone animation to be used by expert presenters or embedded into a longer movie as short animated sequences. The paper includes a generally applicable recipe for successful scientific animation production.

Quantumcomputation is a fast-growing, multi-disciplinary research field. The purpose of a quantumcomputer is to execute quantum algorithms that efficiently solve computational problems intractable within the existing paradigm of 'classical' computing built on bits and Boolean gates. While collaboration between computer scientists, physicists, chemists, engineers, mathematicians and others is essential to the project's success, traditional disciplinary boundaries can hinder progress and make communicating the aims of quantumcomputing and future technologies difficult. We have developed a four minute animation as a tool for representing, understanding and communicating a silicon-based solid-state quantumcomputer to a variety of audiences, either as a stand-alone animation to be used by expert presenters or embedded into a longer movie as short animated sequences. The paper includes a generally applicable recipe for successful scientific animation production.

In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical systems. In the more than thirty years since, quantumcomputers have shown promise to solve problems in number theory, chemistry, and materials science that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantumcomputer requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms and the challenges in ultimately performing a scalable solution on a quantum device.

The development of a quantumcomputer is contingent upon the identification and design of systems for use as qubits, the basic units of quantum information. One of the most promising candidates consists of a defect in diamond known as the nitrogen-vacancy (NV-1) center, since it is an individually-addressable quantum system that can be initialized, manipulated, and measured with high fidelity at room temperature. While the success of the NV-1 stems from its nature as a localized ``deep-center'' point defect, no systematic effort has been made to identify other defects that might behave in a similar way. We provide guidelines for identifying other defect centers with similar properties. We present a list of physical criteria that these centers and their hosts should meet and explain how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate systems. To elucidate these points, we compare electronic structure calculations of the NV-1 center in diamond with those of several deep centers in 4H silicon carbide (SiC). Using hybrid functionals, we report formation energies, configuration-coordinate diagrams, and defect-level diagrams to compare and contrast the properties of these defects. We find that the NC VSi - 1 center in SiC, a structural analog of the NV-1 center in diamond, may be a suitable center with very different optical transition energies. We also discuss how the proposed criteria can be translated into guidelines to discover NV analogs in other tetrahedrally coordinated materials. This work was performed in collaboration with J. R. Weber, W. F. Koehl, B. B. Buckley, A. Janotti, C. G. Van de Walle, and D. D. Awschalom. This work was supported by ARO, AFOSR, and NSF.

We review recent progress in molecular magnets especially in the viewpoint of the application for quantumcomputing. After a brief introduction to single-molecule magnets (SMMs), a method for qubit manipulation by using non-equidistant spin sublevels of a SMM will be introduced. A weakly-coupled dimer of two SMMs is also a candidate for quantumcomputing, which shows no quantum tunneling of magnetization (QTM) at zero field. In the AF ring Cr7Ni system, the large tunnel splitting is a great advantage to reduce decoherence during manipulation, which can be a possible candidate to realize quantumcomputer devices in future.

Full Text Available I review some work on models of quantumcomputing, optical implementations of these models, as well as the associated computational power. In particular, we discuss the circuit model and cluster state implementations using quantum optics with various encodings such as dual rail encoding, Gottesman-Kitaev-Preskill encoding, and coherent state encoding. Then we discuss intermediate models of optical computing such as boson sampling and its variants. Finally, we review some recent work in optical implementations of adiabatic quantumcomputing and analog optical computing. We also provide a brief description of the relevant aspects from complexity theory needed to understand the results surveyed.

Future computers, which work with quantum bits, would indeed solve some special problems extremely fastly, but for the most problems the would hardly be superior to contemporary computers. This knowledge could manifest a new fundamental physical principle

The rise and fall of artificial neural networks is well documented in the scientific literature of both the fields of computer science and computationalchemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on “deep” neural networks. Within the last few years, we have seen the transformative impact of deep learning the computer science domain, notably in speech recognition and computer vision, to the extent that the majority of practitioners in those field are now regularly eschewing prior established models in favor of deep learning models. In this review, we provide an introductory overview into the theory of deep neural networks and their unique properties as compared to traditional machine learning algorithms used in cheminformatics. By providing an overview of the variety of emerging applications of deep neural networks, we highlight its ubiquity and broad applicability to a wide range of challenges in the field, including QSAR, virtual screening, protein structure modeling, QM calculations, materials synthesis and property prediction. In reviewing the performance of deep neural networks, we observed a consistent outperformance against non neural networks state-of-the-art models across disparate research topics, and deep neural network based models often exceeded the “glass ceiling” expectations of their respective tasks. Coupled with the maturity of GPU-accelerated computing for training deep neural networks and the exponential growth of chemical data on which to train these networks on, we anticipate that deep learning algorithms will be a useful tool and may grow into a pivotal role for various challenges in the computationalchemistry field.

In Quantum (Q) Computing qubits form Q-superpositions for macroscopic times. One scheme for ultra-fast (Q) computing can be based on quasicrystals. Ultrafast processing in Q-coherent structures (and the very existence of durable Q-superpositions) may be 'consequence' of presence of entire manifold of integer arithmetic (A0, aleph-naught of Georg Cantor) at any 4-point of space-time, furthermore, at any point of any multidimensional phase space of (any) N-particle Q-system. The latter, apart from quasicrystals, can include dispersed and/or diluted systems (Berezin, 1994). In such systems such alleged centrepieces of Q-Computing as ability for fast factorization of long integers can be processed by sheer virtue of the fact that entire infinite pattern of prime numbers is instantaneously available as 'free lunch' at any instant/point. Infinitely rich pattern of A0 (including pattern of primes and almost primes) acts as 'independent' physical effect which directly generates Q-dynamics (and physical world) 'out of nothing'. Thus Q-nonlocality can be ultimately based on instantaneous interconnectedness through ever- the-same structure of A0 ('Platonic field' of integers).

We present a computational framework based on geometric structures. No quantum mechanics is involved, and yet the algorithms perform tasks analogous to quantumcomputation. Tensor products and entangled states are not needed-they are replaced by sets of basic shapes. To test the formalism we solve in geometric terms the Deutsch-Jozsa problem, historically the first example that demonstrated the potential power of quantumcomputation. Each step of the algorithm has a clear geometric interpretation and allows for a cartoon representation. (fast track communication)

The introduction of multiple-precision hardware and longer word lengths has given the minicomputer a much more general potential for chemistry applications. It was the purpose of this workshop to address this potential, particularly as it is related to computations. The workshop brought together persons with minicomputer experience and those who are considering how the minicomputer might enhance their research activities. The workshop sessions were arranged in sequence to address the following questions: (1) Is the general purpose minicomputer an appropriate tool to meet the computational requirements of a chemistry research laboratory. (2) What are the procedures for wisely designing a minicomputer configuration. (3) What special-purpose hardware is available to enhance the speed of a minicomputer. (4) How does one select the appropriate minicomputer and ensure that it can accomplish the tasks for which is was designed. (5) How can one network minicomputers for more efficient and flexible operation. (6) Can one do really large-scale computations on a minicomputer and what modifications are necessary to convert existing programs and algorithms. (7) How can the minicomputer be used to access the maxicomputers at the NRCC. (8) How are computers likely to evolve in the future. (9) What should be the role of the NRCC in relation to minicomputers. This report of the workshop consists mainly of edited transcripts of introductory remarks. These were augmented by relevant bibliographies as an alternative to transcription of the entire workshop. There was no attempt in the workshop to give final answers to the questions that were raised, since the answers are determined in large part by each particular minicomputer environment.

Topological quantumcomputation started as a niche area of research aimed at employing particles with exotic statistics, called anyons, for performing quantumcomputation. Soon it evolved to include a wide variety of disciplines. Advances in the understanding of anyon properties inspired new quantum algorithms and helped in the characterization of topological phases of matter and their experimental realization. The conceptual appeal of topological systems as well as their promise for building fault-tolerant quantum technologies fuelled the fascination in this field. This ‘focus on’ collection brings together several of the latest developments in the field and facilitates the synergy between different approaches. (editorial)

We investigate definitions of and protocols for multi-party quantumcomputing in the scenario where the secret data are quantum systems. We work in the quantum information-theoretic model, where no assumptions are made on the computational power of the adversary. For the slightly weaker task of verifiable quantum secret sharing, we give a protocol which tolerates any t < n/4 cheating parties (out of n). This is shown to be optimal. We use this new tool to establish that any multi-party quantu...

Computationalchemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantumchemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactions methods, analytic gradients, and taking advantage of new hardware.

It had been widely claimed that quantum mechanics can protect private information during public decision in, for example, the so-called two-party secure computation. If this were the case, quantum smart-cards, storing confidential information accessible only to a proper reader, could prevent fake teller machines from learning the PIN (personal identification number) from the customers' input. Although such optimism has been challenged by the recent surprising discovery of the insecurity of the so-called quantum bit commitment, the security of quantum two-party computation itself remains unaddressed. Here I answer this question directly by showing that all one-sided two-party computations (which allow only one of the two parties to learn the result) are necessarily insecure. As corollaries to my results, quantum one-way oblivious password identification and the so-called quantum one-out-of-two oblivious transfer are impossible. I also construct a class of functions that cannot be computed securely in any two-sided two-party computation. Nevertheless, quantum cryptography remains useful in key distribution and can still provide partial security in ``quantum money'' proposed by Wiesner.

As progress on the development of building quantumcomputer continues to advance, first-generation practical quantumcomputers will be available for ordinary users in the cloud style similar to IBM's Quantum Experience nowadays. Clients can remotely access the quantum servers using some simple devices. In such a situation, it is of prime importance to keep the security of the client's information. Blind quantumcomputation protocols enable a client with limited quantum technology to delegate her quantumcomputation to a quantum server without leaking any privacy. To date, blind quantumcomputation has been considered only for an individual quantum system. However, practical universal quantumcomputer is likely to be a hybrid system. Here, we take the first step to construct a framework of blind quantumcomputation for the hybrid system, which provides a more feasible way for scalable blind quantumcomputation.

The significance of quantumcomputation for cryptography is discussed. Following a brief survey of the requirements for quantumcomputational hardware, an overview of the ion trap quantumcomputation project at Los Alamos is presented. The physical limitations to quantumcomputation with trapped ions are analyzed and an assessment of the computational potential of the technology is made.

The nature of quantumcomputation is discussed. It is argued that, in terms of the amount of information manipulated in a given time, quantum and classical computation are equally efficient. Quantum superposition does not permit quantumcomputers to ``perform many computations simultaneously'' except in a highly qualified and to some extent misleading sense. Quantumcomputation is therefore not well described by interpretations of quantum mechanics which invoke the concept of vast numbers of ...

Deterministic quantumcomputation with one pure qubit (DQC1) is an efficient model of computation that uses highly mixed states. Unlike pure-state models, its power is not derived from the generation of a large amount of entanglement. Instead it has been proposed that other nonclassical correlations are responsible for the computational speedup, and that these can be captured by the quantum discord. In this Letter we implement DQC1 in an all-optical architecture, and experimentally observe the generated correlations. We find no entanglement, but large amounts of quantum discord-except in three cases where an efficient classical simulation is always possible. Our results show that even fully separable, highly mixed, states can contain intrinsically quantum mechanical correlations and that these could offer a valuable resource for quantum information technologies.

The computational part of the thesis is the investigation of titanium chloride (II) as a potential catalyst for the bis-silylation reaction of ethylene with hexaclorodisilane at different levels of theory. Bis-silylation is an important reaction for producing bis(silyl) compounds and new C-Si bonds, which can serve as monomers for silicon containing polymers and silicon carbides. Ab initio calculations on the steps involved in a proposed mechanism are presented. This choice of reactants allows them to study this reaction at reliable levels of theory without compromising accuracy. The calculations indicate that this is a highly exothermic barrierless reaction. The TiCl2 catalyst removes a 50 kcal/mol activation energy barrier required for the reaction without the catalyst. The first step is interaction of TiCl2 with ethylene to form an intermediate that is 60 kcal/mol below the energy of the reactants. This is the driving force for the entire reaction. Dynamic correlation plays a significant role because RHF calculations indicate that the net barrier for the catalyzed reaction is 50 kcal/mol. They conclude that divalent Ti has the potential to become an important industrial catalyst for silylation reactions. In the programming part of the thesis, parallelization of different quantumchemistry methods is presented. The parallelization of code is becoming important aspects of quantumchemistry code development. Two trends contribute to it: the overall desire to study large chemical systems and the desire to employ highly correlated methods which are usually computationally and memory expensive. In the presented distributed data algorithms computation is parallelized and the largest arrays are evenly distributed among CPUs. First, the parallelization of the Hartree-Fock self-consistent field (SCF) method is considered. SCF method is the most common starting point for more accurate calculations. The Fock build (sub step of SCF) from AO integrals is

The main purpose of this volume is to emphasize the multidisciplinary aspects of this very active new line of research in which concrete technological and industrial realizations require the combined efforts of experimental and theoretical physicists, mathematicians and engineers. Contents: Coherent Quantum Control of ?-Atoms through the Stochastic Limit (L Accardi et al.); Recent Advances in Quantum White Noise Calculus (L Accardi & A Boukas); Joint Extension of States of Fermion Subsystems (H Araki); Fidelity of Quantum Teleportation Model Using Beam Splittings (K-H Fichtner et al.); Quantum

Blind quantumcomputation (BQC) enables the client, who has few quantum technologies, to delegate her quantumcomputation to a server, who has strong quantumcomputabilities and learns nothing about the client's quantum inputs, outputs and algorithms. In this article, we propose a single-server BQC protocol with quantum circuit model by replacing any quantum gate with the combination of rotation operators. The trap quantum circuits are introduced, together with the combination of rotation operators, such that the server is unknown about quantum algorithms. The client only needs to perform operations X and Z, while the server honestly performs rotation operators.

Schemes of universal quantumcomputation in which the interactions between the computational elements, in a computational register, are mediated by some ancillary system are of interest due to their relevance to the physical implementation of a quantumcomputer. Furthermore, reducing the level of control required over both the ancillary and register systems has the potential to simplify any experimental implementation. In this paper we consider how to minimise the control needed to implement universal quantumcomputation in an ancilla-mediated fashion. Considering computational schemes which require no measurements and hence evolve by unitary dynamics for the global system, we show that when employing an ancilla qubit there are certain fixed-time ancilla-register interactions which, along with ancilla initialisation in the computational basis, are universal for quantumcomputation with no additional control of either the ancilla or the register. We develop two distinct models based on locally inequivalent interactions and we then discuss the relationship between these unitary models and the measurement-based ancilla-mediated models known as ancilla-driven quantumcomputation. (orig.)

We survey results in lattice quantum chromodynamics from groups in the USQCD Collaboration. The main focus is on physics, but many aspects of the discussion are aimed at an audience of computational physicists

In this invited paper, the authors discuss the exponential computing speed-up achievable by interconnecting quantumcomputers through a quantum internet. They also identify key future research challenges and open problems for quantum internet design and deployment.

We represent both the states and the evolution of a quantumcomputer in phase space using the discrete Wigner function. We study properties of the phase space representation of quantum algorithms: apart from analyzing important examples, such as the Fourier transform and Grover's search, we examine the conditions for the existence of a direct correspondence between quantum and classical evolutions in phase space. Finally, we describe how to measure directly the Wigner function in a given phase-space point by means of a tomographic method that, itself, can be interpreted as a simple quantum algorithm

We review the q-deformed spin network approach to Topological Quantum Field Theory and apply these methods to produce unitary representations of the braid groups that are dense in the unitary groups. The simplest case of these models is the Fibonacci model, itself universal for quantumcomputation. We here formulate these braid group representations in a form suitable for computation and algebraic work. (authors)

The contributors of this volume are working at the forefront of various realizations of quantumcomputers. They survey the recent developments in each realization, in the context of the DiVincenzo criteria, including nuclear magnetic resonance, Josephson junctions, quantum dots, and trapped ions. There are also some theoretical contributions which have relevance in the physical realizations of a quantumcomputer. This book fills the gap between elementary introductions to the subject and highly specialized research papers to allow beginning graduate students to understand the cutting-edge of r

ARTICLE Received 3 Jun 2015 | Accepted 26 Nov 2015 | Published 7 Jan 2016 Computational multiqubit tunnelling in programmable quantum annealers...state itself. Quantum tunnelling has been hypothesized as an advantageous physical resource for optimization in quantum annealing. However, computational ...qubit tunnelling plays a computational role in a currently available programmable quantum annealer. We devise a probe for tunnelling, a computational

It is now firmly established that quantum algorithms provide a substantial speedup over classical algorithms for a variety of problems, including the factorization of large numbers and the search for a marked element in an unsorted database. In this talk I will review the principles of quantum algorithms, the basic quantum gates and their operation. The combination of superposition and interference, that makes these algorithms efficient, will be discussed. In particular, Grover's search algorithm will be presented as an example. I will show that the time evolution of the amplitudes in Grover's algorithm can be found exactly using recursion equations, for any initial amplitude distribution

The aim of this proposal is to demonstrate the key elements needed to construct a logical qubit in diamond by exploiting the remarkable quantum properties of the nitrogen-vacancy (NV) optical centre...

Corps of Engineers Army Research Office Conference on Current Trends in ComputationalChemistry 2016 NOVEMBER 11-12, 2016 JACKSON, MS... Chemistry and Biochemistry Jackson, MS 39217 U.S.A. Tel: 6019793723 E-mail: shonda@icnanotox.org Richard Alo Dean College of Science, Engineering ...Report: 24th Current Trends in ComputationalChemistry The views, opinions and/or findings contained in this report are those of the author(s) and should

There are quantum solutions for computational problems that make use of interference at some stage in the algorithm. These stages can be mapped into the physical setting of a single particle travelling through a many-armed interferometer. There has been recent foundational interest in theories beyond quantum theory. Here, we present a generalized formulation of computation in the context of a many-armed interferometer, and explore how theories can differ from quantum theory and still perform distributed calculations in this set-up. We shall see that quaternionic quantum theory proves a suitable candidate, whereas box-world does not. We also find that a classical hidden variable model first presented by Spekkens (Phys Rev A 75(3): 32100, 2007) can also be used for this type of computation due to the epistemic restriction placed on the hidden variable.

A massively parallel program for quantumchemistry calculations SMASH was released under the Apache License 2.0 in September 2014. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for parallelization. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The speed-up of the B3LYP energy calculation for (C{sub 150}H{sub 30}){sub 2} with the cc-pVDZ basis set (4500 basis functions) was 50,499 on 98,304 cores of the K computer.

A massively parallel program for quantumchemistry calculations SMASH was released under the Apache License 2.0 in September 2014. The SMASH program is written in the Fortran90/95 language with MPI and OpenMP standards for parallelization. Frequently used routines, such as one- and two-electron integral calculations, are modularized to make program developments simple. The speed-up of the B3LYP energy calculation for (C 150 H 30 ) 2 with the cc-pVDZ basis set (4500 basis functions) was 50,499 on 98,304 cores of the K computer

SRD 101 NIST ComputationalChemistry Comparison and Benchmark Database (Web, free access) The NIST ComputationalChemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals are to provide a benchmark set of molecules for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of thermochemical properties.

The focus of this project was the theoretical study of quantumcomputation based on controlled transfer of individual quasiparticles in systems of quantum antidots in the regime of the Fractional Quantum Hall Effect (FQHE...

Quantum informatics is an emerging interdisciplinary subject developed by the combination of quantum mechanics, information science, and computer science in the 1980s. The birth and development of quantum information science has far-reaching significance in science and technology. At present, the application of quantum information technology has become the direction of people’s efforts. The preparation, storage, purification and regulation, transmission, quantum coding and decoding of quantum state have become the hotspot of scientists and technicians, which have a profound impact on the national economy and the people’s livelihood, technology and defense technology. This paper first summarizes the background of quantum information science and quantumcomputer and the current situation of domestic and foreign research, and then introduces the basic knowledge and basic concepts of quantumcomputing. Finally, several quantum algorithms are introduced in detail, including Quantum Fourier transform, Deutsch-Jozsa algorithm, Shor’s quantum algorithm, quantum phase estimation.

This effort examines the intersection of the emerging field of quantumcomputing and the more established field of evolutionary computation. The goal is to understand what benefits quantumcomputing might offer to computational intelligence and how computational intelligence paradigms might be implemented as quantum programs to be run on a future quantumcomputer. We critically examine proposed algorithms and methods for implementing computational intelligence paradigms, primarily focused on ...

In a quantumcomputer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid state quantumcomputer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single spin system unles...

Quantumcomputers are important examples of processes whose evolution can be described in terms of iterations of single-step operators or their adjoints. Based on this, Hamiltonian evolution of processes with associated step operators T is investigated here. The main limitation of this paper is to processes which evolve quantum ballistically, i.e., motion restricted to a collection of nonintersecting or distinct paths on an arbitrary basis. The main goal of this paper is proof of a theorem which gives necessary and sufficient conditions that T must satisfy so that there exists a Hamiltonian description of quantum ballistic evolution for the process, namely, that T is a partial isometry and is orthogonality preserving and stable on some basis. Simple examples of quantum ballistic evolution for quantum Turing machines with one and with more than one type of elementary step are discussed. It is seen that for nondeterministic machines the basis set can be quite complex with much entanglement present. It is also proven that, given a step operator T for an arbitrary deterministic quantum Turing machine, it is decidable if T is stable and orthogonality preserving, and if quantum ballistic evolution is possible. The proof fails if T is a step operator for a nondeterministic machine. It is an open question if such a decision procedure exists for nondeterministic machines. This problem does not occur in classical mechanics. Also the definition of quantum Turing machines used here is compared with that used by other authors. copyright 1996 The American Physical Society

We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

Randomness plays a central role in the quantum mechanical description of our interactions. We review the relationship between the violation of Bell inequalities, non signaling and randomness. We discuss the challenge in defining a random string, and show that algorithmic information theory provides a necessary condition for randomness using Borel normality. We close with a view on incomputablity and its implications in physics. (paper)

protocol for the class of functions which admit an efficient procedure to generate random input-output pairs, e.g. factorization. The cheat-sensitive security achieved relies only upon quantum theory being true. The security analysis carried out assumes the eavesdropper performs individual attacks....

We have been investigating “quantumchemistry-assisted synthesis route development” using in silico screenings and applied the method to several targets. Another example was conducted to develop synthesis routes for a urea derivative, namely 1-(4-(trifluoromethyl)-2-oxo-2H-chromen-7-yl)urea. While five synthesis routes were examined, only three routes passed the second in silico screening. Among them, the reaction of 7-amino-4-(trifluoromethyl)-2H-chromen-2-one and O-methyl carbamate with BF 3 as an additive was ranked as the first choice for synthetic work. We were able to experimentally obtain the target compound even though its yield was as low as 21 %. The theoretical result was thus consistent with that observed. The summary of transition state data base (TSDB) is also provided. TSDB is the key to reducing time of in silico screenings

The discovery of an algorithm for factoring which runs in polynomial time on a quantumcomputer has given rise to a concerted effort to understand the principles, advantages, and limitations of quantumcomputing. At the same time, many different quantum systems are being explored for their suitability to serve as a physical substrate for the quantumcomputer of the future. I discuss some of the theoretical foundations of quantumcomputer science, including algorithms and error correction, and...

We propose a scheme of a quantumcomputer based on nanophotonic elements: two buses in the form of nanowaveguide resonators, two nanosized units of multiatom multiqubit quantum memory and a set of nanoprocessors in the form of photonic quantum transistors, each containing a pair of nanowaveguide ring resonators coupled via a quantum dot. The operation modes of nanoprocessor photonic quantum transistors are theoretically studied and the execution of main logical operations by means of them is demonstrated. We also discuss the prospects of the proposed nanophotonic quantumcomputer for operating in high-speed optical fibre networks. (quantumcomputations)

We propose a scheme of a quantumcomputer based on nanophotonic elements: two buses in the form of nanowaveguide resonators, two nanosized units of multiatom multiqubit quantum memory and a set of nanoprocessors in the form of photonic quantum transistors, each containing a pair of nanowaveguide ring resonators coupled via a quantum dot. The operation modes of nanoprocessor photonic quantum transistors are theoretically studied and the execution of main logical operations by means of them is demonstrated. We also discuss the prospects of the proposed nanophotonic quantumcomputer for operating in high-speed optical fibre networks. (quantumcomputations)

variations of ion traps, including (1) the cylindrically symmetric 3D ring trap; (2) the linear trap with a combination of cavity QED; (#) the symmetric...concepts of quantum information. The major demonstration has been the test of a Bell inequality as demonstrated by Rowe et al. [50] and a decoherence...famous physics experiment [62]. Wolfgang Paul demonstrated a similar apparatus during his Nobel Prize speech [63]. This device is hyperbolic- parabolic

Home; Journals; Pramana – Journal of Physics; Volume 83; Issue 1. Nonadiabatic corrections to a quantum dot quantumcomputer working in adiabatic limit. M Ávila ... The time of operation of an adiabatic quantumcomputer must be less than the decoherence time, otherwise the computer would be nonoperative. So far, the ...

Quantum Information Technology (QIT) is a relatively new area of research whose purpose is to take advantage of the quantum nature of matter and energy to design and build quantumcomputers which have the potential of improved...

We propose a scheme for quantumcomputation using two eigenstates of ammonia or similar molecules. Individual ammonia molecules are confined inside fullerenes and used as two-level qubit systems. Interaction between these ammonia qubits takes place via the electric dipole moments, and in particular we show how a controlled-NOT gate could be implemented. After computation the qubit is measured with a single-electron electrometer sensitive enough to differentiate between the dipole moments of different states. We also discuss a possible implementation based on a quantum cellular automaton

Quantumcomputation, one of the latest joint ventures between physics and the theory of computation, is a scientific field whose main goals include the development of hardware and algorithms based on the quantum mechanical properties of those physical systems used to implement such algorithms. Solving difficult tasks (for example, the Satisfiability Problem and other NP-complete problems) requires the development of sophisticated algorithms, many of which employ stochastic processes as their mathematical basis. Discrete random walks are a popular choice among those stochastic processes. Inspir

Quantumcomputer technology is progressing rapidly with dozens of qubits and hundreds of quantum logic gates now possible. Although current quantumcomputer technology is distant from being able to solve computational problems beyond the reach of non-quantumcomputers, experiments have progressed well beyond simply demonstrating the requisite components. We can now operate small quantum logic processors with connected networks of qubits and quantum logic gates, which is a great stride towards functioning quantumcomputers. This book aims to be accessible to a broad audience with basic knowledge of computers, electronics and physics. The goal is to convey key notions relevant to building quantumcomputers and to present state-of-the-art quantum-computer research in various media such as trapped ions, superconducting circuits, photonics and beyond.

Full text: In my lectures I will talk about the notion of the geometric phase and explain its relevance for both fundamental quantum mechanics as well as quantumcomputation. The phase will be at first introduced via the idea of Pancharatnam which involves interference of three or more light beams. This notion will then be generalized to the evolving quantum systems. I will discuss both pure and mixed states as well as unitary and non-unitary evolutions. I will also show how the concept of the vacuum induced geometric phase arises in quantum optics. A simple measurement scheme involving a Mach Zehnder interferometer will be presented and will be used to illustrate all the concepts in the lecture. Finally, I will expose a simple generalization of the geometric phase to evolving degenerate states. This will be seen to lead to the possibility of universal quantumcomputation using geometric effects only. Moreover, this contains a promise of intrinsically fault tolerant quantum information processing, whose prospects will be outlined at the end of the lecture. (author)

ABSTRACT. Computationalchemistry is a fast developing branch of modern chemistry, focusing on the study of molecules to enable better understanding of the properties of substances. Its applications comprise a variety of fields, from drug design to the design of compounds with desired properties. (e.g., catalysts with ...

current quantum systems do not allow for the required level of control. Nevertheless it seems promising to adapt the techniques developed for quantum information processing to build a quantum simulator. Such a device is able to efficiently reproduce the dynamics of any quantum system - a task that is only possible for small systems on existing classical computers. However, the quantum system of interest may be coupled to a classical environment where many examples for such systems can be found in quantum biology and quantumchemistry. These systems are often embedded in a thermal environment and, analogous to classical physics, show non-reversible, or dissipative, dynamics. Thus, also the quantum simulator should be able to reproduce dissipative dynamics which requires an extension of the usual quantumcomputing toolbox. In the context of quantumcomputing, such a coupling is usually treated as a noise process that defeats the possible gain from using such a device. Interestingly it has been shown that an environment can be engineered that drives the system towards a state that features entanglement and can serve as a resource for quantum information processing. In this thesis, an extended toolbox that goes beyond coherent operations is introduced in our small-scale ion-trap quantum information processor. This is then used to create an entangled state through dissipative dynamics. In the next step a quantum simulation of a dissipative many-body system is performed, demonstrating the hallmark feature of a novel type of quantum phase transitions. (author) [de

Is the notion of a quantumcomputer (QC) resilient to thermal noise unphysical? We address this question from a constructive perspective and show that local quantum Hamiltonian models provide self-correcting QCs. To this end, we first give a sufficient condition on the connectedness of excitations for a stabilizer code model to be a self-correcting quantum memory. We then study the two main examples of topological stabilizer codes in arbitrary dimensions and establish their self-correcting capabilities. Also, we address the transversality properties of topological color codes, showing that six-dimensional color codes provide a self-correcting model that allows the transversal and local implementation of a universal set of operations in seven spatial dimensions. Finally, we give a procedure for initializing such quantum memories at finite temperature. (paper)

Bridging the gap with the other continents requires the identification of capacity ... university in South Africa), where computationalchemistry research capacity has ... testifies the feasibility of such capacity building also in conditions of limited ...

Written by one of the few top internationally recognized experts in the field, this book concentrates on those topics that will remain fundamental, such as low power computing, reversible programming languages, and applications in thermodynamics. It describes reversible computing from various points of view: Boolean algebra, group theory, logic circuits, low-power electronics, communication, software, quantumcomputing. It is this multidisciplinary approach that makes it unique.Backed by numerous examples, this is useful for all levels of the scientific and academic community, from undergr

This report details the findings of the DOE ASCR Workshop on QuantumComputing for Science that was organized to assess the viability of quantumcomputing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantumcomputing community. The workshop considered models of quantumcomputation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms for linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantumcomputing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantumcomputing to the point where it can have such impact.

Commercial applications of quantumcomputation have become viable due to the rapid progress of the field in the recent years. Efficient quantum algorithms are discovered to cope with the most challenging real-world problems that are too hard for classical computers. Manufactured quantum hardware has reached unprecedented precision and controllability, enabling fault-tolerant quantumcomputation. Here, I give a brief introduction on what principles in quantum mechanics promise its unparalleled computational power. I will discuss several important quantum algorithms that achieve exponential or polynomial speedup over any classical algorithm. Building a quantumcomputer is a daunting task, and I will talk about the criteria and various implementations of quantumcomputers. I conclude the talk with near-future commercial applications of a quantumcomputer.

The D-Wave 2X is the third generation of quantum processing created by D-Wave. NASA (with Google and USRA) and Lockheed Martin (with USC), both own D-Wave systems. Los Alamos National Laboratory (LANL) purchased a D-Wave 2X in November 2015. The D-Wave 2X processor contains (nominally) 1152 quantum bits (or qubits) and is designed to specifically perform quantum annealing, which is a well-known method for finding a global minimum of an optimization problem. This methodology is based on direct execution of a quantum evolution in experimental quantum hardware. While this can be a powerful method for solving particular kinds of problems, it also means that the D-Wave 2X processor is not a general computing processor and cannot be programmed to perform a wide variety of tasks. It is a highly specialized processor, well beyond what NNSA currently thinks of as an “advanced architecture.”A D-Wave is best described as a quantum optimizer. That is, it uses quantum superposition to find the lowest energy state of a system by repeated doses of power and settling stages. The D-Wave produces multiple solutions to any suitably formulated problem, one of which is the lowest energy state solution (global minimum). Mapping problems onto the D-Wave requires defining an objective function to be minimized and then encoding that function in the Hamiltonian of the D-Wave system. The quantum annealing method is then used to find the lowest energy configuration of the Hamiltonian using the current D-Wave Two, two-level, quantum processor. This is not always an easy thing to do, and the D-Wave Two has significant limitations that restrict problem sizes that can be run and algorithmic choices that can be made. Furthermore, as more people are exploring this technology, it has become clear that it is very difficult to come up with general approaches to optimization that can both utilize the D-Wave and that can do better than highly developed algorithms on conventional computers for

In this article, we propose a general principle of quantum interference for quantum system, and based on this we propose a new type of computing machine, the duality computer, that may outperform in principle both classical computer and the quantumcomputer. According to the general principle of quantum interference, the very essence of quantum interference is the interference of the sub-waves of the quantum system itself. A quantum system considered here can be any quantum system: a single microscopic particle, a composite quantum system such as an atom or a molecule, or a loose collection of a few quantum objects such as two independent photons. In the duality computer, the wave of the duality computer is split into several sub-waves and they pass through different routes, where different computing gate operations are performed. These sub-waves are then re-combined to interfere to give the computational results. The quantumcomputer, however, has only used the particle nature of quantum object. In a duality computer, it may be possible to find a marked item from an unsorted database using only a single query, and all NP-complete problems may have polynomial algorithms. Two proof-of-the-principle designs of the duality computer are presented: the giant molecule scheme and the nonlinear quantum optics scheme. We also propose thought experiment to check the related fundamental issues, the measurement efficiency of a partial wave function.

The major part of this dissertation establishes group theoretical techniques that are applicable to the quantum-mechanical many-body atomic and molecular problems. Several matrix element evaluation methods for many-body states are developed. The generator commutation method using generator states is presented for the first time as a complete algorithm, and a computer implementation of the method is developed. A major result of this work is the development of a new method of calculation called the freeon tensor product (FTP) method. This method is much simpler and for many purposes superior to the GUGA procedure (graphical unitary group approach), widely used in configuration interaction calculations. This dissertation is also concerned with the prediction of atomic spectra. In principle spectra can be computed by the methods of ab initio quantumchemistry. In practice these computations are difficult, expensive, time consuming, and not uniformly successful. In this dissertation, the author employs a semi-empirical group theoretical analysis of discrete spectra is the exact analog of the Fourier analysis of continuous functions. In particular, he focuses on the spectra of atoms with incomplete p, d, and f shells. The formulas and techniques are derived in a fashion that apply equally well for more complex systems, as well as the isofreeon model of spherical nuclei

Suggested solutions to a number of problems from the collection "Exercise Problems in QuantumChemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162).......Suggested solutions to a number of problems from the collection "Exercise Problems in QuantumChemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162)....

Quantum mechanics can help to solve complex problems in physics and chemistry, provided they can be programmed in a physical device. In adiabatic quantumcomputing, a system is slowly evolved from the ground state of a simple initial Hamiltonian to a final Hamiltonian that encodes a computational problem. The appeal of this approach lies in the combination of simplicity and generality; in principle, any problem can be encoded. In practice, applications are restricted by limited connectivity, available interactions and noise. A complementary approach is digital quantumcomputing, which enables the construction of arbitrary interactions and is compatible with error correction, but uses quantum circuit algorithms that are problem-specific. Here we combine the advantages of both approaches by implementing digitized adiabatic quantumcomputing in a superconducting system. We tomographically probe the system during the digitized evolution and explore the scaling of errors with system size. We then let the full system find the solution to random instances of the one-dimensional Ising problem as well as problem Hamiltonians that involve more complex interactions. This digital quantum simulation of the adiabatic algorithm consists of up to nine qubits and up to 1,000 quantum logic gates. The demonstration of digitized adiabatic quantumcomputing in the solid state opens a path to synthesizing long-range correlations and solving complex computational problems. When combined with fault-tolerance, our approach becomes a general-purpose algorithm that is scalable.

There are many chemical questions of practical interest to the DOE that could be answered if there were an electronic structure method that provided consistently accurate results for all systems at an affordable computational cost. The coupled cluster method with single, double and perturbative triple excitations (CCSD(T)) is the most frequently used high-order method, but it has known deficiencies, e.g., in the description of stretched bonds. The full configuration interaction (FCI) method is the most robust method for treating electronic correlations, but it is little used because its computational cost scales exponentially in the size of the system. The largest calculation that has been done to date employed 10 billion determinants. In this regard, there was a major advance in 2010. The Alavi group at Cambridge University developed a stochastic approach to FCI --- combining it with ideas from quantum Monte Carlo (QMC) --- called FCIQMC, that allows one to go to a far larger number of determinants in certain circumstances. The computational cost is exponential in the system and basis size but with a much reduced exponent compared to conventional FCI. In this project Umrigar's group made several major improvements to the FCIQMC method that increased its efficiency by many orders of magnitude. In addition this project resulted in a cross-fertilization of ideas between the FCIQMC method, the older phaseless auxilliary-field quantum Monte Carlo (AFQMC) method developed by Zhang and Krakauer (two of the PI's of this project), and symmetry-restored wavefunctions developed by Scuseria (also a PI of this project).

Quantumcomputing - the application of quantum mechanics to information - represents a fundamental break from classical information and promises to dramatically increase a computer's power. Many difficult problems, such as the factorization of large numbers, have so far resisted attack by classical computers yet are easily solved with quantumcomputers. If they become feasible, quantumcomputers will end standard practices such as RSA encryption. Most of the books or papers on quantumcomputing require (or assume) prior knowledge of certain areas such as linear algebra or quantum mechanics. The majority of the currently-available literature is hard to understand for the average computer enthusiast or interested layman. This text attempts to teach quantumcomputing from the ground up in an easily readable way, providing a comprehensive tutorial that includes all the necessary mathematics, computer science and physics.

probability that the desired target gate ATar has been faithfully implemented on the computational modes given a successful measurement of the ancilla...modes: () = �(†)� 2 2(†) , (3) since Tr ( ATar † ATar )=2Mc for a properly normalized target gate. As we are interested...optimization method we have developed maximizes the success probability S for a given target transformation ATar , for given ancilla resources, and for a

information of relevance to the transformation. We define the fidelity as the probability that the desired target gate ATar has been faithfully...implemented on the computational modes given a successful measurement of the ancilla modes: 2 , (3) since Tr ( ATar † ATar )=2Mc for a properly normalized...photonic gates The optimization method we have developed maximizes the success probability S for a given target transformation ATar , for given

Steady performance gains in computing power, as well as improvements in Scientific computing algorithms, are making possible the study of coupled physical phenomena of great extent and complexity. The software required for such studies is also very complex and requires contributions from experts in multiple disciplines. We have investigated the use of the Common Component Architecture (CCA) as a mechanism to tackle some of the resulting software engineering challenges in quantumchemistry, focusing on three specific application areas. In our first application, we have developed interfaces permitting solvers and quantumchemistry packages to be readily exchanged. This enables our quantumchemistry packages to be used with alternative solvers developed by specialists, remedying deficiencies we discovered in the native solvers provided in each of the quantumchemistry packages. The second application involves development of a set of components designed to improve utilization of parallel machines by allowing multiple components to execute concurrently on subsets of the available processors. This was found to give substantial improvements in parallel scalability. Our final application is a set of components permitting different quantumchemistry packages to interchange intermediate data. These components enabled the investigation of promising new methods for obtaining accurate thermochemical data for reactions involving heavy elements

Determining the quantum circuit complexity of a unitary operation is an important problem in quantumcomputation. By using the mathematical techniques of Riemannian geometry, we investigate the efficient quantum circuits in quantumcomputation with n qutrits. We show that the optimal quantum circuits are essentially equivalent to the shortest path between two points in a certain curved geometry of SU(3(n)). As an example, three-qutrit systems are investigated in detail.

The exotic features of quantum mechanics have the potential to revolutionize information technologies. Using superposition and entanglement, a quantum processor could efficiently tackle problems inaccessible to current-day computers. Nonlocal correlations may be exploited for intrinsically secure

At the Universidad de Caldas, Manizales, Colombia, we used their new computer facilities to introduce chemistry graduate students to biochemical database mining and quantumchemistry calculations using freeware. These hands-on workshops allowed the students a strong introduction to easily accessible software and how to use this software to begin…

Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

We show how to explicitly construct an O(nd) size and constant quantum depth circuit which encodes any given n-qubit stabilizer code with d generators. Our construction is derived using the graphic description for stabilizer codes and the one-way quantumcomputation model. Our result demonstrates how to use cluster states as scalable resources for many multi-qubit entangled states and how to use the one-way quantumcomputation model to improve the design of quantum algorithms.

Intensive research on the construction of superconducting quantumcomputers has produced numerous important achievements. The quantum bit (qubit), based on the Josephson junction, is at the heart of this research. This macroscopic system has the ability to control quantum coherence. This article reviews the current state of quantumcomputing as well as its history, and discusses its future. Although progress has been rapid, the field remains beset with unsolved issues, and there are still many new research opportunities open to physicists and engineers.

This chapter examines how to organize quantumcomputers and repeaters using a systematic framework known as layered architecture, where machine control is organized in layers associated with specialized tasks. The framework is flexible and could be used for analysis and comparison of quantum information systems. To demonstrate the design principles in practice, we develop architectures for quantumcomputers and quantum repeaters based on optically controlled quantum dots, showing how a myriad of technologies must operate synchronously to achieve fault-tolerance. Optical control makes information processing in this system very fast, scalable to large problem sizes, and extendable to quantum communication.

Blind quantumcomputing (BQC) allows a client to have a server carry out a quantumcomputation for them such that the client's input, output, and computation remain private. A desirable property for any BQC protocol is verification, whereby the client can verify with high probability whether the server has followed the instructions of the protocol or if there has been some deviation resulting in a corrupted output state. A verifiable BQC protocol can be viewed as an interactive proof system leading to consequences for complexity theory. We previously proposed [A. Broadbent, J. Fitzsimons, and E. Kashefi, in Proceedings of the 50th Annual Symposium on Foundations of Computer Science, Atlanta, 2009 (IEEE, Piscataway, 2009), p. 517] a universal and unconditionally secure BQC scheme where the client only needs to be able to prepare single qubits in separable states randomly chosen from a finite set and send them to the server, who has the balance of the required quantumcomputational resources. In this paper we extend that protocol with additional functionality allowing blind computational basis measurements, which we use to construct another verifiable BQC protocol based on a different class of resource states. We rigorously prove that the probability of failing to detect an incorrect output is exponentially small in a security parameter, while resource overhead remains polynomial in this parameter. This resource state allows entangling gates to be performed between arbitrary pairs of logical qubits with only constant overhead. This is a significant improvement on the original scheme, which required that all computations to be performed must first be put into a nearest-neighbor form, incurring linear overhead in the number of qubits. Such an improvement has important consequences for efficiency and fault-tolerance thresholds.

Quantumcomputing was so far mainly concerned with discrete problems. Recently, E. Novak and the author studied quantum algorithms for high dimensional integration and dealt with the question, which advantages quantumcomputing can bring over classical deterministic or randomized methods for this type of problem. In this paper we give a short introduction to the basic ideas of quantumcomputing and survey recent results on high dimensional integration. We discuss connections to the Monte Carl...

Quantumcomputers have the potential to increase the solution speed for many computational problems. This paper is a first step into possible applications for quantumcomputing in the context of computational finance. The fundamental ideas of quantumcomputing are introduced, followed by an exposition of the algorithms of Deutsch and Grover. Improved mean and median estimation are shown as results of Grover?s generalized framework. The algorithm for mean estimation is refined to an improved M...

Quantum Machine Learning bridges the gap between abstract developments in quantumcomputing and the applied research on machine learning. Paring down the complexity of the disciplines involved, it focuses on providing a synthesis that explains the most important machine learning algorithms in a quantum framework. Theoretical advances in quantumcomputing are hard to follow for computer scientists, and sometimes even for researchers involved in the field. The lack of a step-by-step guide hampers the broader understanding of this emergent interdisciplinary body of research. Quantum Machine L

Adiabatic quantumcomputation (AQC) is an alternative to the better-known gate model of quantumcomputation. The two models are polynomially equivalent, but otherwise quite dissimilar: one property that distinguishes AQC from the gate model is its analog nature. Quantum annealing (QA) describes a type of heuristic search algorithm that can be implemented to run in the ``native instruction set'''' of an AQC platform. D-Wave Systems Inc. manufactures {quantum annealing processor chips} that exploit quantum properties to realize QA computations in hardware. The chips form the centerpiece of a nov

It was once widely believed that quantumcomputation would never become a reality. However, the discovery of quantum error correction and the proof of the accuracy threshold theorem nearly ten years ago gave rise to extensive development and research aimed at creating a working, scalable quantumcomputer. Over a decade has passed since this monumental accomplishment yet no book-length pedagogical presentation of this important theory exists. Quantum Error Correction and Fault Tolerant QuantumComputing offers the first full-length exposition on the realization of a theory once thought impo

The nature of quantumcomputation is discussed. It is argued that, in terms of the amount of information manipulated in a given time, quantum and classical computation are equally efficient. Quantum superposition does not permit quantumcomputers to "perform many computations simultaneously" except in a highly qualified and to some extent misleading sense. Quantumcomputation is therefore not well described by interpretations of quantum mechanics which invoke the concept of vast numbers of parallel universes. Rather, entanglement makes available types of computation processes which, while not exponentially larger than classical ones, are unavailable to classical systems. The essence of quantumcomputation is that it uses entanglement to generate and manipulate a physical representation of the correlations between logical entities, without the need to completely represent the logical entities themselves.

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantumchemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantumchemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.

Quantumchemistry has become one of the most promising applications within the field of quantumcomputation. Simulating the electronic structure Hamiltonian (ESH) in the Bravyi-Kitaev (BK)-Basis to compute the ground state energies of atoms/molecules reduces the number of qubit operations needed to simulate a single fermionic operation to O(log(n)) as compared to O(n) in the Jordan-Wigner-Transformation. In this work we will present the details of the BK-Transformation, show an example of implementation in a superconducting quantumcomputer architecture and compare it to the most recent quantumchemistry algorithms suggesting a constant overhead.

We present a method for designing quantum circuits that perform non-unitary quantumcomputations on n-qubit states probabilistically, and give analytic expressions for the success probability and fidelity.

... for adiabatic quantumcomputing using these qubits. The major experimental results on single superconducting persistent current qubits have been the observation of the quantum energy level crossings in niobium qubits, and the microwave measurements...

In this paper, we present a function package for to calculate quantum resource measures and dynamics of open systems. Our package includes common operators and operator lists, frequently-used functions for computingquantum entanglement, quantum correlation, quantum coherence, quantum Fisher information and dynamics in noisy environments. We briefly explain the functions of the package and illustrate how to use the package with several typical examples. We expect that this package is a useful tool for future research and education.

Quantumcomputers promise dramatic advantages over their classical counterparts, but the source of the power in quantumcomputing has remained elusive. Here we prove a remarkable equivalence between the onset of contextuality and the possibility of universal quantumcomputation via 'magic state' distillation, which is the leading model for experimentally realizing a fault-tolerant quantumcomputer. This is a conceptually satisfying link, because contextuality, which precludes a simple 'hidden variable' model of quantum mechanics, provides one of the fundamental characterizations of uniquely quantum phenomena. Furthermore, this connection suggests a unifying paradigm for the resources of quantum information: the non-locality of quantum theory is a particular kind of contextuality, and non-locality is already known to be a critical resource for achieving advantages with quantum communication. In addition to clarifying these fundamental issues, this work advances the resource framework for quantumcomputation, which has a number of practical applications, such as characterizing the efficiency and trade-offs between distinct theoretical and experimental schemes for achieving robust quantumcomputation, and putting bounds on the overhead cost for the classical simulation of quantum algorithms.

This study is concerned with the effects of computer simulations of two novel chemistry problems on the problem solving ability of students. A control-experimental group, equalized by pair groups (n[subscript Exp] = n[subscript Ctrl] = 78), research design was used. The students had no previous experience of chemical practical work. Student…

Blind quantumcomputation is a novel secure quantum-computing protocol that enables Alice, who does not have sufficient quantum technology at her disposal, to delegate her quantumcomputation to Bob, who has a fully fledged quantumcomputer, in such a way that Bob cannot learn anything about Alice's input, output and algorithm. A recent proof-of-principle experiment demonstrating blind quantumcomputation in an optical system has raised new challenges regarding the scalability of blind quantumcomputation in realistic noisy conditions. Here we show that fault-tolerant blind quantumcomputation is possible in a topologically protected manner using the Raussendorf-Harrington-Goyal scheme. The error threshold of our scheme is 4.3 × 10(-3), which is comparable to that (7.5 × 10(-3)) of non-blind topological quantumcomputation. As the error per gate of the order 10(-3) was already achieved in some experimental systems, our result implies that secure cloud quantumcomputation is within reach.

In this review we discuss the relevance of polyoxometalate (POM) chemistry to provide model objects in molecular magnetism. We present several potential applications in nanomagnetism, in particular, in molecular spintronics and quantumcomputing.

Random boolean networks (RBNs) have been studied theoretically and computationally in order to be able to use their remarkable self-healing and large basins of altercation properties as quantumcomputing architectures, especially...

We report a quantum simulation of the deuteron binding energy on quantum processors accessed via cloud servers. We use a Hamiltonian from pionless effective field theory at leading order. We design a low-depth version of the unitary coupled-cluster ansatz, use the variational quantum eigensolver algorithm, and compute the binding energy to within a few percent. Our work is the first step towards scalable nuclear structure computations on a quantum processor via the cloud, and it sheds light on how to map scientific computing applications onto nascent quantum devices.

In contrast to today's computers, quantumcomputers and information technologies may in future be able to store and transmit information not only in the state "0" or "1," but also in superpositions of the two; information will then be stored and transmitted in entangled quantum states. Zeilinger discusses recent advances toward using this principle for quantum cryptography and highlights studies into the entanglement (or controlled superposition) of several photons, atoms, or ions.

Spontaneous emission and the inelastic scattering of photons are two natural processes usually associated with decoherence and the reduction in the capacity to process quantum information. Here we show that, when suitably detected, these photons are sufficient to build all the fundamental blocks needed to perform quantumcomputation in the emitting qubits while protecting them from deleterious dissipative effects. We exemplify this by showing how to efficiently prepare graph states for the implementation of measurement-based quantumcomputation.

This book provides an overview of recent progress in computer simulations of nonperturbative phenomena in quantum field theory, particularly in the context of the lattice approach. It is a collection of extensive self-contained reviews of various subtopics, including algorithms, spectroscopy, finite temperature physics, Yukawa and chiral theories, bounds on the Higgs meson mass, the renormalization group, and weak decays of hadrons.Physicists with some knowledge of lattice gauge ideas will find this book a useful and interesting source of information on the recent developments in the field.

Jul 2, 2014 ... corrections in it. If the decoherence times of a quantum dot computer are ∼100 ns [J M Kikkawa and D D Awschalom, Phys. Rev. Lett. 80, 4313 (1998)] then the predicted number of one qubit gate (primitive) operations of the Loss–DiVincenzo quantumcomputer in such an interval of time must be >1010.

The aim of QuantumComputation in Solid State Systems is to report on recent theoretical and experimental results on the macroscopic quantum coherence of mesoscopic systems, as well as on solid state realization of qubits and quantum gates. Particular attention has been given to coherence effects in Josephson devices. Other solid state systems, including quantum dots, optical, ion, and spin devices which exhibit macroscopic quantum coherence are also discussed. QuantumComputation in Solid State Systems discusses experimental implementation of quantumcomputing and information processing devices, and in particular observations of quantum behavior in several solid state systems. On the theoretical side, the complementary expertise of the contributors provides models of the various structures in connection with the problem of minimizing decoherence.

These proceedings represent the papers presented at the First European Conference on ComputationalChemistry held in Nancy, France. The papers presented fall into three groups:1. Methods and applications of quantum molecular modeling, 2. Classical molecular modeling, 3. Methods and applications in the treatment of chemical information. The papers represent a fair and balanced survey of the present trends of European research in computationalchemistry. There were 237 papers presented and 10 have been abstracted for the Energy Science and Technology database

This book contains 14 chapters. The text includes the inadequacy of classical mechanics and covers basic and fundamental concepts of quantum mechanics including concepts of transitional, vibration rotation and electronic energies, introduction to concepts of angular momenta, approximatemethods and their application concepts related to electron spin, symmetery concepts and quantum mechanics and ultimately the book features the theories of chemical bonding and use of softwares in quantum mechanics. the text of the book is presented in a lucid manner with ample examples and illustrations wherever

We study the computational complexity of quantum discord (a measure of quantum correlation beyond entanglement), and prove that computingquantum discord is NP-complete. Therefore, quantum discord is computationally intractable: the running time of any algorithm for computingquantum discord is believed to grow exponentially with the dimension of the Hilbert space so that computingquantum discord in a quantum system of moderate size is not possible in practice. As by-products, some entanglement measures (namely entanglement cost, entanglement of formation, relative entropy of entanglement, squashed entanglement, classical squashed entanglement, conditional entanglement of mutual information, and broadcast regularization of mutual information) and constrained Holevo capacity are NP-hard/NP-complete to compute. These complexity-theoretic results are directly applicable in common randomness distillation, quantum state merging, entanglement distillation, superdense coding, and quantum teleportation; they may offer significant insights into quantum information processing. Moreover, we prove the NP-completeness of two typical problems: linear optimization over classical states and detecting classical states in a convex set, providing evidence that working with classical states is generically computationally intractable. (paper)

The time evolution operator for any quantum-mechanical computer is diagonalizable, but to obtain the diagonal decomposition of a program state of the computer is as hard as actually performing the computation corresponding to the program. In particular, if a quantum-mechanical system is capable of universal computation, then the diagonal decomposition of program states is uncomputable. As a result, in a universe in which local variables support universal computation, a quantum-mechanical theory for that universe that supplies its spectrum cannot supply the spectral decomposition of the computational variables. A ''theory of everything'' can be simultaneously correct and fundamentally incomplete

.... Principal accomplishments include an experiment to localize atoms within a high quality factor optical cavity for the implementation of quantum logic and the realization of quantum teleportation...

The quantumcomputer game "Schrodinger cat and hounds" is the quantum extension of the well-known classical game fox and hounds. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. "Schrodinger cat and hounds" demonstrates the effects of superposition, destructive and constructive interference, measurements and…

With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantumcomputing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantumcomputing.

One approach to quantum information processing is to use photons as quantum bits and rely on linear optical elements for most operations. However, some optical nonlinearity is necessary to enable universal quantumcomputing. Here, we suggest a circuit-QED approach to nonlinear optics quantumcomputing in the microwave regime, including a deterministic two-photon phase gate. Our specific example uses a hybrid quantum system comprising a LC resonator coupled to a superconducting flux qubit to implement a nonlinear coupling. Compared to the self-Kerr nonlinearity, we find that our approach has improved tolerance to noise in the qubit while maintaining fast operation.

The Physics Section of the University of Geneva is continuing its series of lectures, open to the general public, on the most recent developments in the field of physics. The next lecture, given by Professor Michel Devoret of Yale University in the United States, will be on the potential of the quantumcomputer. The quantumcomputer is, as yet, a hypothetical machine which would operate on the basic principles of quantum mechanics. Compared to standard computers, it represents a significant gain in computing power for certain complex calculations. Quantum operations can simultaneously explore a very large number of possibilities. The correction of quantum errors, which until recently had been deemed impossible, has now become a well-established technique. Several prototypes for, as yet, very simple quantum processors have been developed. The lecture will begin with a demonstration in the auditorium of the detection of cosmic rays and, in collaboration with Professor E. Ellberger of the Conservatoire de M...

Biogenic Amines (B A) are nitrogenous compounds able to cause food poisoning. In this work, we studied the tyramine, one of the most common BA present in foods by combining experimental measured IR (Infrared) and GC/MS (Gas Chromatograph / Mass Spectrometry) spectra and computationalquantumchemistry. Density Functional Theory (DFT) and the Deformed Atoms in Molecules (DMA) method was used to compute the partition the electronic densities in a chemically-intuitive way and electrostatic potentials of molecule to identify the acid and basic sites. Trading pattern was irradiated using a Cs 137 radiator, and each sample was identified by IR and GC/MS. Calculated and experimental IR spectra were compared. We observed that ionizing gamma irradiation was very effective in decreasing the population of standard amine, resulting in fragments that could be rationalized through the quantumchemistry calculations. In particular, we could locate the acid and basic sites of both molecules and identify possible sites of structural weaknesses, which allowed to propose mechanistic schemes for the breaking of chemical bonds by the irradiation. Moreover, from this work we hope it will be also possible to properly choose the dose of gamma irradiation which should be provided to eliminate each type of contamination. (author)

I ask the question: What can we infer about the nature and structure of the physical world (a) from experiments already done to test the predictions of quantum mechanics (b) from the assumption that all future experiments will agree with those predictions? I discuss existing and projected experiments related to the two classic paradoxes of quantum mechanics, named respectively for EPR and Schrödinger's Cat, and show in particular that one natural conclusion from both types of experiment implies the abandonment of the concept of macroscopic counterfactual definiteness.

Genetic algorithms (GAs) are a class of evolutionary algorithms inspired by Darwinian natural selection. They are popular heuristic optimisation methods based on simulated genetic mechanisms, i.e., mutation, crossover, etc. and population dynamical processes such as reproduction, selection, etc. Over the last decade, the possibility to emulate a quantumcomputer (a computer using quantum-mechanical phenomena to perform operations on data) has led to a new class of GAs known as “Quantum Geneti...

We present a complete architecture for scalable quantumcomputation with ultracold atoms in optical lattices using optical tweezers focused to the size of a lattice spacing. We discuss three different two-qubit gates based on local collisional interactions. The gates between arbitrary qubits...... quantumcomputing....

One-way quantumcomputing is an important and novel approach to quantumcomputation. By exploiting the existing particle-particle interactions, we report the first experimental realization of the complete process of deterministic one-way quantum Deutsch-Josza algorithm in NMR, including graph state preparation, single-qubit measurements and feed-forward corrections. The findings in our experiment may shed light on the future scalable one-way quantumcomputation.

Quantumcomputing technology has reached a second renaissance in the past five years. Increased interest from both the private and public sector combined with extraordinary theoretical and experimental progress has solidified this technology as a major advancement in the 21st century. As anticipated my many, some of the first realizations of quantumcomputing technology has occured over the cloud, with users logging onto dedicated hardware over the classical internet. Recently, IBM has released the Quantum Experience, which allows users to access a five-qubit quantum processor. In this paper we take advantage of this online availability of actual quantum hardware and present four quantum information experiments. We utilize the IBM chip to realize protocols in quantum error correction, quantum arithmetic, quantum graph theory, and fault-tolerant quantumcomputation by accessing the device remotely through the cloud. While the results are subject to significant noise, the correct results are returned from the chip. This demonstrates the power of experimental groups opening up their technology to a wider audience and will hopefully allow for the next stage of development in quantum information technology.

An extension to vonNeumann's analysis of quantum theory suggests self-measurement is a fundamental process of Nature. By mapping the quantumcomputer to the brain architecture we will argue that the cognitive experience results from a measurement of a quantum memory maintained by biological entities. The insight provided by this mapping suggests quantum effects are not restricted to small atomic and nuclear phenomena but are an integral part of our own cognitive experience and further that the architecture of a quantumcomputer system parallels that of a conscious brain. We will then review the suggestions for biological quantum elements in basic neural structures and address the de-coherence objection by arguing for a self- measurement event model of Nature. We will argue that to first order approximation the universe is composed of isolated self-measurement events which guaranties coherence. Controlled de-coherence is treated as the input/output interactions between quantum elements of a quantumcomputer and the quantum memory maintained by biological entities cognizant of the quantum calculation results. Lastly we will present stem-cell based neuron experiments conducted by one of us with the aim of demonstrating the occurrence of quantum effects in living neural networks and discuss future research projects intended to reach this objective.

The advances in computational actinide chemistry made in China are reviewed. Several areas relevant to chemistry of actinides in gas, liquid, and solid phases have been explored. However, we limit the scope to selected contributions in the chemistry of molecular actinide systems in gas and liquid phases. These studies may be classified into two categories: treatment of relativistic effects, which cover the development of two- and four-component Hamiltonians and the optimization of relativistic pseudopotentials, and the applications of theoretical methods in actinide chemistry. The applications include (1) the electronic structures of actinocene, noble gas complexes, An-C multiple bonding compounds, uranyl and its isoelectronic species, fluorides and oxides, molecular systems with metal-metal bonding in their isolated forms (U{sub 2}, Pu{sub 2}) and in fullerene (U{sub 2} rate at C{sub 60}), and the excited states of actinide complexes; (2) chemical reactions, including oxidation, hydrolysis of UF{sub 6}, ligand exchange, reactivities of thorium oxo and sulfido metallocenes, CO{sub 2}/CS{sub 2} functionalization promoted by trivalent uranium complex; and (3) migration of actinides in the environment. A future outlook is discussed. (orig.)

The study of quantum channels is an important field and promises a wide range of applications, because any physical process can be represented as a quantum channel that transforms an initial state into a final state. Inspired by the method of performing non-unitary operators by the linear combination of unitary operations, we proposed a quantum algorithm for the simulation of the universal single-qubit channel, described by a convex combination of "quasi-extreme" channels corresponding to four Kraus operators, and is scalable to arbitrary higher dimension. We demonstrated the whole algorithm experimentally using the universal IBM cloud-based quantumcomputer and studied the properties of different qubit quantum channels. We illustrated the quantum capacity of the general qubit quantum channels, which quantifies the amount of quantum information that can be protected. The behavior of quantum capacity in different channels revealed which types of noise processes can support information transmission, and which types are too destructive to protect information. There was a general agreement between the theoretical predictions and the experiments, which strongly supports our method. By realizing the arbitrary qubit channel, this work provides a universally- accepted way to explore various properties of quantum channels and novel prospect for quantum communication.

.... Sham is responsible for theoretical support & concept development. The group at Michigan along with this QuaCGR student are responsible for experimental demonstration of key experimental demonstrations for quantumcomputing...

The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantumcomputation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

Full Text Available Abstract This paper introduces a subdomain chemistry format for storing computationalchemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML by adding computationalchemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantumchemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computationalchemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

: This paper introduces a subdomain chemistry format for storing computationalchemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computationalchemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantumchemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computationalchemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

A method for video encryption and decryption on quantumcomputers is proposed based on color information transformations on each frame encoding the content of the encoding the content of the video. The proposed method provides a flexible operation to encrypt quantum video by means of the quantum measurement in order to enhance the security of the video. To validate the proposed approach, a tetris tile-matching puzzle game video is utilized in the experimental simulations. The results obtained suggest that the proposed method enhances the security and speed of quantum video encryption and decryption, both properties required for secure transmission and sharing of video content in quantum communication.

The following steps in a typical quantumchemistry calculation will be considered: 1. Gaussian integrals evaluation. 2. Hartree-Fock computation of an uncorrelated wavefunction. 3. 4-index transformation of two-electron integrals. 4. Configuration interaction calculations of a correlated wavefunction. In all the above steps we have found that algorithms may be devised which formulate the problem as being dominated by a series of matrix multiplications: R=AB, where A (or B) is sparse. A routine for performing the sparse matrix multiply has been prepared with a maximum measured performance of 147 M flops. When this routine is used in our applications packages, overall performance of approximately 50, 100 and 120 M flops are observed for steps 1, 3 and 4, respectively. The result in step 2 is not so successful, as effective implementation of the matrix multiplication requires efficient performance of data gather and scatter sequences (not vectorisable on the CRAY-1), and a performance of 10 M flops is observed. The importance of gather/scatter sequences in such operations as file sorting is pointed out. The present performance is compared with that previously obtained on CDC 7600 equipment and from this data we deduce the cost-effectiveness of the CRAY-1 in our field. (orig.)

Quantum-mechanical devices have the potential to transform cryptography. Most research in this area has focused either on the information-theoretic advantages of quantum protocols or on the security of classical cryptographic schemes against quantum attacks. In this work, we initiate the study of

The committee believes that this report has relevance and potentially valuable suggestions for a wide range of readers. Target audiences include: graduate departments in the mathematical and chemical sciences; federal and private agencies that fund research in the mathematical and chemical sciences; selected industrial and government research and development laboratories; developers of software and hardware for computationalchemistry; and selected individual researchers. Chapter 2 of this report covers some history of computationalchemistry for the nonspecialist, while Chapter 3 illustrates the fruits of some past successful cross-fertilization between mathematical scientists and computational/theoretical chemists. In Chapter 4 the committee has assembled a representative, but not exhaustive, survey of research opportunities. Most of these are descriptions of important open problems in computational/theoretical chemistry that could gain much from the efforts of innovative mathematical scientists, written so as to be accessible introductions to the nonspecialist. Chapter 5 is an assessment, necessarily subjective, of cultural differences that must be overcome if collaborative work is to be encouraged between the mathematical and the chemical communities. Finally, the report ends with a brief list of conclusions and recommendations that, if followed, could promote accelerated progress at this interface. Recognizing that bothersome language issues can inhibit prospects for collaborative research at the interface between distinctive disciplines, the committee has attempted throughout to maintain an accessible style, in part by using illustrative boxes, and has included at the end of the report a glossary of technical terms that may be familiar to only a subset of the target audiences listed above.

Full text: Single spins in semiconductors, in particular associated with defect centers, are promising candidates for practical and scalable implementation of quantumcomputing even at room temperature. Such an implementation may also use the reliable and well known gate constructions from bulk nuclear magnetic resonance (NMR) quantumcomputing. Progress in development of quantum processor based on defects in diamond will be discussed. By combining optical microscopy, and magnetic resonance techniques, the first quantum logical operations on single spins in a solid are now demonstrated. The system is perspective for room temperature operation because of a weak dependence of decoherence on temperature (author)

A typical oracle problem is finding which software program is installed on a computer, by running the computer and testing its input-output behaviour. The program is randomly chosen from a set of programs known to the problem solver. As well known, some oracle problems are solved more efficiently by using quantum algorithms; this naturally implies changing the computer to quantum, while the choice of the software program remains sharp. In order to highlight the non-mechanistic origin of this ...

The Lorentzian length of a timelike curve connecting both endpoints of a computation in Minkowski spacetime is smaller than the Lorentzian length of the corresponding geodesic. In this talk, I will point out some properties of spacetime that allow an inertial classical computer to outperform a quantum one, at the completion of a long journey. We will focus on a comparison between the optimal quadratic Grover speed up from quantumcomputing and an n=2 speedup using classical computers and relativistic effects. These results are not practical as a new model of computation, but allow us to probe the ultimate limits physics places on computers.

The present article is primarily targeted for the advanced college/university undergraduate students of chemistry/physics education, computational physics/chemistry, and computer science. The most recent software system such as MS Visual Studio .NET version 2010 is employed to perform computer simulations for modeling Bohr's quantum theory of…

Widely used continuum solvation models for electronic structure calculations, including popular polarizable continuum models (PCMs), usually assume that the continuum environment is isotropic and characterized by a scalar dielectric constant, ɛ. This assumption is invalid at a liquid/vapor interface or any other anisotropic solvation environment. To address such scenarios, we introduce a more general formalism based on solution of Poisson's equation for a spatially varying dielectric function, ɛ(r). Inspired by nonequilibrium versions of PCMs, we develop a similar formalism within the context of Poisson's equation that includes the out-of-equilibrium dielectric response that accompanies a sudden change in the electron density of the solute, such as that which occurs in a vertical ionization process. A multigrid solver for Poisson's equation is developed to accommodate the large spatial grids necessary to discretize the three-dimensional electron density. We apply this methodology to compute vertical ionization energies (VIEs) of various solutes at the air/water interface and compare them to VIEs computed in bulk water, finding only very small differences between the two environments. VIEs computed using approximately two solvation shells of explicit water molecules are in excellent agreement with experiment for F-(aq), Cl-(aq), neat liquid water, and the hydrated electron, although errors for Li+(aq) and Na+(aq) are somewhat larger. Nonequilibrium corrections modify VIEs by up to 1.2 eV, relative to models based only on the static dielectric constant, and are therefore essential to obtain agreement with experiment. Given that the experiments (liquid microjet photoelectron spectroscopy) may be more sensitive to solutes situated at the air/water interface as compared to those in bulk water, our calculations provide some confidence that these experiments can indeed be interpreted as measurements of VIEs in bulk water.

The application of concatenated codes to fault tolerant quantumcomputing is discussed. We have previously shown that for quantum memories and quantum communication, a state can be transmitted with error {epsilon} provided each gate has error at most c{epsilon}. We show how this can be used with Shor`s fault tolerant operations to reduce the accuracy requirements when maintaining states not currently participating in the computation. Viewing Shor`s fault tolerant operations as a method for reducing the error of operations, we give a concatenated implementation which promises to propagate the reduction hierarchically. This has the potential of reducing the accuracy requirements in long computations.

Blind quantumcomputation (BQC) allows a client who has only limited quantum power to achieve quantumcomputation with the help of a remote quantum server and still keep the client's input, output, and algorithm private. Recently, Kashefi and Wallden extended BQC to achieve two-party quantumcomputation which allows two parties Alice and Bob to perform a joint unitary transform upon their inputs. However, in their protocol Alice has to prepare rotated single qubits and perform Pauli operations, and Bob needs to have a powerful quantumcomputer. In this work, we also utilize the idea of BQC to put forward an improved two-party quantumcomputation protocol in which the operations of both Alice and Bob are simplified since Alice only needs to apply Pauli operations and Bob is just required to prepare and encrypt his input qubits.

Blind quantumcomputation (BQC) allows a client who has only limited quantum power to achieve quantumcomputation with the help of a remote quantum server and still keep the client's input, output, and algorithm private. Recently, Kashefi and Wallden extended BQC to achieve two-party quantumcomputation which allows two parties Alice and Bob to perform a joint unitary transform upon their inputs. However, in their protocol Alice has to prepare rotated single qubits and perform Pauli operations, and Bob needs to have a powerful quantumcomputer. In this work, we also utilize the idea of BQC to put forward an improved two-party quantumcomputation protocol in which the operations of both Alice and Bob are simplified since Alice only needs to apply Pauli operations and Bob is just required to prepare and encrypt his input qubits.

I'll discuss how computational complexity---the study of what can and can't be feasibly computed---has been interacting with physics in interesting and unexpected ways. I'll first give a crash course about computer science's P vs. NP problem, as well as about the capabilities and limits of quantumcomputers. I'll then touch on speculative models of computation that would go even beyond quantumcomputers, using (for example) hypothetical nonlinearities in the Schrodinger equation. Finally, I'll discuss BosonSampling ---a proposal for a simple form of quantumcomputing, which nevertheless seems intractable to simulate using a classical computer---as well as the role of computational complexity in the black hole information puzzle.

This is an exciting time at the nexus of quantumcomputing and materials research. The materials frontiers described in this report represent a significant advance in electronic materials and our understanding of the interactions between the local material and a manufactured quantum state. Simultaneously, directed efforts to solve materials issues related to quantumcomputing provide an opportunity to control and probe the fundamental arrangement of matter that will impact all electronic materials. An opportunity exists to extend our understanding of materials functionality from electronic-grade to quantum-grade by achieving a predictive understanding of noise and decoherence in qubits and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantumcomputing and will represent a qualitative step forward in materials prediction and control.

The graph-theoretic Ramsey numbers are notoriously difficult to calculate. In fact, for the two-color Ramsey numbers R(m,n) with m, n≥3, only nine are currently known. We present a quantum algorithm for the computation of the Ramsey numbers R(m,n). We show how the computation of R(m,n) can be mapped to a combinatorial optimization problem whose solution can be found using adiabatic quantum evolution. We numerically simulate this adiabatic quantum algorithm and show that it correctly determines the Ramsey numbers R(3,3) and R(2,s) for 5≤s≤7. We then discuss the algorithm's experimental implementation, and close by showing that Ramsey number computation belongs to the quantum complexity class quantum Merlin Arthur.

We study the robustness of quantumcomputers under the influence of errors modeled by strictly contractive channels. A channel T is defined to be strictly contractive if, for any pair of density operators ρ, σ in its domain, parallel Tρ-Tσ parallel 1 ≤k parallel ρ-σ parallel 1 for some 0≤k 1 denotes the trace norm). In other words, strictly contractive channels render the states of the computer less distinguishable in the sense of quantum detection theory. Starting from the premise that all experimental procedures can be carried out with finite precision, we argue that there exists a physically meaningful connection between strictly contractive channels and errors in physically realizable quantumcomputers. We show that, in the absence of error correction, sensitivity of quantum memories and computers to strictly contractive errors grows exponentially with storage time and computation time, respectively, and depends only on the constant k and the measurement precision. We prove that strict contractivity rules out the possibility of perfect error correction, and give an argument that approximate error correction, which covers previous work on fault-tolerant quantumcomputation as a special case, is possible

We run a selection of algorithms on two state-of-the-art 5-qubit quantumcomputers that are based on different technology platforms. One is a publicly accessible superconducting transmon device (www. ibm.com/ibm-q) with limited connectivity, and the other is a fully connected trapped-ion system. Even though the two systems have different native quantum interactions, both can be programed in a way that is blind to the underlying hardware, thus allowing a comparison of identical quantum algorithms between different physical systems. We show that quantum algorithms and circuits that use more connectivity clearly benefit from a better-connected system of qubits. Although the quantum systems here are not yet large enough to eclipse classical computers, this experiment exposes critical factors of scaling quantumcomputers, such as qubit connectivity and gate expressivity. In addition, the results suggest that codesigning particular quantum applications with the hardware itself will be paramount in successfully using quantumcomputers in the future.

QuantumChemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantumchemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of t...

In 1994 Peter Shor [65] published a factoring algorithm for a quantumcomputer that finds the prime factors of a composite integer N more efficiently than is possible with the known algorithms for a classical com­ puter. Since the difficulty of the factoring problem is crucial for the se­ curity of a public key encryption system, interest (and funding) in quan­ tum computing and quantumcomputation suddenly blossomed. Quan­ tum computing had arrived. The study of the role of quantum mechanics in the theory of computa­ tion seems to have begun in the early 1980s with the publications of Paul Benioff [6]' [7] who considered a quantum mechanical model of computers and the computation process. A related question was discussed shortly thereafter by Richard Feynman [35] who began from a different perspec­ tive by asking what kind of computer should be used to simulate physics. His analysis led him to the belief that with a suitable class of "quantum machines" one could imitate any quantum system.

A quantumcomputer will have computational power beyond that of conventional computers, which can be exploited for solving important and complex problems, such as predicting the conformations of large biological molecules. Materials play a major role in this emerging technology, as they can enable

Full Text Available The design, fabrication and preliminary testing of a chipscale, multi-zone, surface electrode ion trap is reported. The modular design and fabrication techniques used are anticipated to advance scalability of ion trap quantumcomputing architectures...

This paper gives a short introduction to Quantum Espresso: a distribution of software for atomistic simulations in condensed-matter physics, chemical physics, materials science, and to its usage in large-scale parallel computing.

A technique that combines machine learning and quantumcomputing has been used to identify the particles known as Higgs bosons. The method could find applications in many areas of science. See Letter p.375

Recent developments have brought the possibility of achieving scalable quantum networks and quantum devices closer. From the computational point of view these emerging technologies become relevant when they are no longer classically simulatable. Hence a pressing challenge is the construction of practical methods to verify the correctness of the outcome produced by universal or non-universal quantum devices. A promising approach that has been extensively explored is the scheme of verification via encryption through blind quantumcomputation. We present here a new construction that simplifies the required resources for any such verifiable protocol. We obtain an overhead that is linear in the size of the input (computation), while the security parameter remains independent of the size of the computation and can be made exponentially small (with a small extra cost). Furthermore our construction is generic and could be applied to any universal or non-universal scheme with a given underlying graph. (paper)

Full text: Distributed quantumcomputing requires the ability to perform nonlocal gate operations between the distant nodes (stationary qubits) of a large network. To achieve this, it has been proposed to interconvert stationary qubits with flying qubits. In contrast to this, we show that distributed quantumcomputing only requires the ability to encode stationary qubits into flying qubits but not the conversion of flying qubits into stationary qubits. We describe a scheme for the realization of an eventually deterministic controlled phase gate by performing measurements on pairs of flying qubits. Our scheme could be implemented with a linear optics quantumcomputing setup including sources for the generation of single photons on demand, linear optics elements and photon detectors. In the presence of photon loss and finite detector efficiencies, the scheme could be used to build large cluster states for one way quantumcomputing with a high fidelity. (author)

Blind quantumcomputation allows a user to delegate a computation to an untrusted server while keeping the computation hidden. A number of recent works have sought to establish bounds on the communication requirements necessary to implement blind computation, and a bound based on the no-programming theorem of Nielsen and Chuang has emerged as a natural limiting factor. Here we show that this constraint only holds in limited scenarios, and show how to overcome it using a novel method of iterated gate teleportations. This technique enables drastic reductions in the communication required for distributed quantum protocols, extending beyond the blind computation setting. Applied to blind quantumcomputation, this technique offers significant efficiency improvements, and in some scenarios offers an exponential reduction in communication requirements.

There are many studies about topological representation of quantumcomputation recently. One of diagram representation of quantumcomputation is by using ZX-Calculus. In this paper we will make a diagrammatical scheme of Dense Coding. We also proved that ZX-Calculus diagram of maximally entangle state satisfies Yang-Baxter Equation and therefore, we can construct a Braid Group representation of set of maximally entangle state.

In this Letter we numerically investigate the fault-tolerant threshold for optical cluster-state quantumcomputing. We allow both photon loss noise and depolarizing noise (as a general proxy for all local noise), and obtain a threshold region of allowed pairs of values for the two types of noise. Roughly speaking, our results show that scalable optical quantumcomputing is possible for photon loss probabilities <3 x 10(-3), and for depolarization probabilities <10(-4).

Quantum technologies hold the promise of not only faster algorithmic processing of data, via quantumcomputation, but also of more secure communications, in the form of quantum cryptography. In recent years, a number of protocols have emerged which seek to marry these concepts for the purpose of securing computation rather than communication. These protocols address the task of securely delegating quantumcomputation to an untrusted device while maintaining the privacy, and in some instances the integrity, of the computation. We present a review of the progress to date in this emerging area.

Universal quantumcomputation (UQC) using Majorana fermions on a two-dimensional topological superconducting (TS) medium remains an outstanding open problem. This is because the quantum gate set that can be generated by braiding of the Majorana fermions does not include any two-qubit gate and also no single-qubit π/8 phase gate. In principle, it is possible to create these crucial extra gates using quantum interference of Majorana fermion currents. However, it is not clear if the motion of the various order parameter defects (vortices, domain walls, etc.), to which the Majorana fermions are bound in a TS medium, can be quantum coherent. We show that these obstacles can be overcome using a semiconductor quantum wire network in the vicinity of an s-wave superconductor, by constructing topologically protected two-qubit gates and any arbitrary single-qubit phase gate in a topologically unprotected manner, which can be error corrected using magic-state distillation. Thus our strategy, using a judicious combination of topologically protected and unprotected gate operations, realizes UQC on a quantum wire network with a remarkably high error threshold of 0.14 as compared to 10 -3 to 10 -4 in ordinary unprotected quantumcomputation.

Dynamical decoupling (DD) is a popular technique for protecting qubits from the environment. However, unless special care is taken, experimental errors in the control pulses used in this technique can destroy the quantum information instead of preserving it. Here, we investigate techniques for making DD sequences robust against different types of experimental errors while retaining good decoupling efficiency in a fluctuating environment. We present experimental data from solid-state nuclear spin qubits and introduce a new DD sequence that is suitable for quantumcomputing and quantum memory.

In this work, we describe a simple module that could be ubiquitous for quantum information based applications. The basic modules comprises a single NV- center in diamond embedded in an optical cavity, where the cavity mediates interactions between photons and the electron spin (enabling entanglement distribution and efficient readout), while the nuclear spins constitutes a long-lived quantum memories capable of storing and processing quantum information. We discuss how a network of connected modules can be used for distributed metrology, communication and computation applications. Finally, we investigate the possible use of alternative diamond centers (SiV/GeV) within the module and illustrate potential advantages.

Adiabatic quantum control is a powerful tool for quantum engineering and a key component in some quantumcomputation models, where accurate control over the timing of the involved pulses is not needed. However, the adiabatic condition requires that the process be very slow and thus limits its application in quantumcomputation, where quantum gates are preferred to be fast due to the limited coherent times of the quantum systems. Here, we propose a feasible scheme to implement universal holonomic quantumcomputation based on non-Abelian geometric phases with superadiabatic quantum control, where the adiabatic manipulation is sped up while retaining its robustness against errors in the timing control. Consolidating the advantages of both strategies, our proposal is thus both robust and fast. The cavity QED system is adopted as a typical example to illustrate the merits where the proposed scheme can be realized in a tripod configuration by appropriately controlling the pulse shapes and their relative strength. To demonstrate the distinct performance of our proposal, we also compare our scheme with the conventional adiabatic strategy.

In QuantumChemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. These workflows are executed on computing infrastructures and may require large computing and data resources. Scientific workflows hide these infrastructures and the resources needed to run them. It requires significant efforts and specific expertise to design, implement and test these workflows. Many of these workflows are complex and monolithic entities that can be used for particular scientific experiments. Hence, their modification is not straightforward and it makes almost impossible to share them. To address these issues we propose developing atomic workflows and embedding them in meta-workflows. Atomic workflows deliver a well-defined research domain specific function. Publishing workflows in repositories enables workflow sharing inside and/or among scientific communities. We formally specify atomic and meta-workflows in order to define data structures to be used in repositories for uploading and sharing them. Additionally, we present a formal description focused at orchestration of atomic workflows into meta-workflows. We investigated the operations that represent basic functionalities in QuantumChemistry, developed the relevant atomic workflows and combined them into meta-workflows. Having these workflows we defined the structure of the QuantumChemistry workflow library and uploaded these workflows in the SHIWA Workflow Repository.Graphical AbstractMeta-workflows and embedded workflows in the template representation.

Remarkable progress towards realizing quantumcomputation has been achieved using natural and artificial atoms as qubits. This paper presents a brief overview of the current status of different types of qubits. On the one hand, natural atoms (such as neutral atoms and ions) have long coherence times, and could be stored in large arrays, providing ideal 'quantum memories'. On the other hand, artificial atoms (such as superconducting circuits or semiconductor quantum dots) have the advantage of custom-designed features and could be used as 'quantum processing units'. Natural and artificial atoms can be coupled with each other and can also be interfaced with photons for long-distance communications. Hybrid devices made of natural/artificial atoms and photons may provide the next-generation design for quantumcomputers.

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantumcomputing applications. We refer to the ingredients of this theory—and of its extension to other Lie and quantum groups—by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to various levels of semi-classical limits. These results are useful not only in theoretical molecular physics but also in motivating algorithms for the computationally demanding problems of molecular dynamics and chemical reaction theory, where large angular momenta are typically involved. As for quantumchemistry, applications of these techniques include selection and classification of complete orthogonal basis sets in atomic and molecular problems, either in configuration space (Sturmian orbitals) or in momentum space. In this paper, we list and discuss some aspects of these developments—such as for instance the hyperquantization algorithm—as well as a few applications to quantum gravity and topology, thus providing evidence of a unifying background structure.

Classical computation is modular. It exploits plug n’ play architectures which allow us to use pre-fabricated circuits without knowing their construction. This bestows advantages such as allowing parts of the computational process to be outsourced, and permitting individual circuit components to be exchanged and upgraded. Here, we introduce a formal framework to describe modularity in the quantum regime. We demonstrate a ‘no-go’ theorem, stipulating that it is not always possible to make use of quantum circuits without knowing their construction. This has significant consequences for quantum algorithms, forcing the circuit implementation of certain quantum algorithms to be rebuilt almost entirely from scratch after incremental changes in the problem—such as changing the number being factored in Shor’s algorithm. We develop a workaround capable of restoring modularity, and apply it to design a modular version of Shor’s algorithm that exhibits increased versatility and reduced complexity. In doing so we pave the way to a realistic framework whereby ‘quantum chips’ and remote servers can be invoked (or assembled) to implement various parts of a more complex quantumcomputation.

Lloyd has considered the ultimate limitations the fundamental laws of physics place on quantumcomputers. He concludes in particular that for an 'ultimate laptop' (a computer of one liter of volume and one kilogram of mass) the maximum number of operations per second is bounded by 10 51 . The limit is derived considering ordinary quantum mechanics. Here we consider additional limits that are placed by quantum gravity ideas, namely the use of a relational notion of time and fundamental gravitational limits that exist on time measurements. We then particularize for the case of an ultimate laptop and show that the maximum number of operations is further constrained to 10 47 per second. (authors)

We have run computationalchemistry calculations approaching the Petascale level of performance (∼ 0.5 PFlops). We used the Coupled Cluster CCSD(T) module of the computationalchemistry code NWChem to evaluate accurate energetics of water clusters on a 1.4 PFlops Cray XT5 computer.

In classical computation a subroutine is treated as a black box and we do not need to know its exact physical implementation to use it. A complex problem can be decomposed into smaller problems using such modularity. We show that quantum mechanically applying an unknown quantum process as a subroutine is impossible, and this restricts computation models such as DQC1 from operating on unknown inputs. We present a method to avoid this situation for certain computational problems and apply to a modular version of Shor's factoring algorithm. We examine how quantum entanglement and discord fare in this implementation. In this way we are able to study the role of discord in Shor's factoring algorithm.

Fermions, as another major class of quantum particles, could be taken as carriers for quantum information processing beyond spins or bosons. In this work, we consider the fermionic generalization of the one-way quantumcomputation model and find that one-way quantumcomputation can also be simulated with fermions. In detail, using the n → 2n encoding scheme from a spin system to a fermion system, we introduce the fermionic cluster state, then the universal computing power with a fermionic cluster state is demonstrated explicitly. Furthermore, we show that the fermionic cluster state can be created only by measurements on at most four modes with |+〉 f (fermionic Bell state) being free

Full Text Available Genetic algorithms (GAs are a class of evolutionary algorithms inspired by Darwinian natural selection. They are popular heuristic optimisation methods based on simulated genetic mechanisms, i.e., mutation, crossover, etc. and population dynamical processes such as reproduction, selection, etc. Over the last decade, the possibility to emulate a quantumcomputer (a computer using quantum-mechanical phenomena to perform operations on data has led to a new class of GAs known as “Quantum Genetic Algorithms” (QGAs. In this review, we present a discussion, future potential, pros and cons of this new class of GAs. The review will be oriented towards computer scientists interested in QGAs “avoiding” the possible difficulties of quantum-mechanical phenomena.

Full Text Available While quantum algorithms have been studied as an efficient tool for the stationary state energy determination in the case of molecular quantum systems, no similar study for analogical problems in computational nuclear physics (computation of energy levels of nuclei from empirical nucleon-nucleon or quark-quark potentials have been realized yet. Although the difference between the above mentioned studies might seem negligible, it will be examined. First steps towards a particular simulation (on classical computer of the Iterative Phase Estimation Algorithm for deuterium and tritium nuclei energy level computation will be carried out with the aim to prove algorithm feasibility (and extensibility to heavier nuclei for its possible practical realization on a real quantumcomputer.

A quantumcomputer is a computer based on a computational model which uses quantum mechanics, which is a subfield of physics to study phenomena at the micro level. There has been a growing interest on quantumcomputing in the 1990's, and some quantumcomputers at the experimental level were recently implemented. Quantumcomputers enable super-speed computation, and can solve some important problems whose solutions were regarded impossible or intractable with traditional computers. This book provides a quick introduction to quantumcomputing for readers who have no backgrounds of both theory of computation and quantum mechanics. “Elements of Quantum Computing” presents the history, theories, and engineering applications of quantumcomputing. The book is suitable to computer scientists, physicist, and software engineers.

By analyzing the key properties of black holes from the point of view of quantum information, we derive a model-independent picture of black hole quantumcomputing. It has been noticed that this picture exhibits striking similarities with quantum critical condensates, allowing the use of a common language to describe quantumcomputing in both systems. We analyze such quantumcomputing by allowing coupling to external modes, under the condition that the external influence must be soft-enough in order not to offset the basic properties of the system. We derive model-independent bounds on some crucial time-scales, such as the times of gate operation, decoherence, maximal entanglement and total scrambling. We show that for black hole type quantumcomputers all these time-scales are of the order of the black hole half-life time. Furthermore, we construct explicitly a set of Hamiltonians that generates a universal set of quantum gates for the black hole type computer. We find that the gates work at maximal energy efficiency. Furthermore, we establish a fundamental bound on the complexity of quantum circuits encoded on these systems, and characterize the unitary operations that are implementable. It becomes apparent that the computational power is very limited due to the fact that the black hole life-time is of the same order of the gate operation time. As a consequence, it is impossible to retrieve its information, within the life-time of a black hole, by externally coupling to the black hole qubits. However, we show that, in principle, coupling to some of the internal degrees of freedom allows acquiring knowledge about the micro-state. Still, due to the trivial complexity of operations that can be performed, there is no time advantage over the collection of Hawking radiation and subsequent decoding. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

While Ising-type interactions are ideal for implementing controlled phase flip gates in one-way quantumcomputing, natural interactions between solid-state qubits are most often described by either the XY or the Heisenberg models. We show an efficient way of generating cluster states directly using either the imaginary SWAP (iSWAP) gate for the XY model, or the sqrt[SWAP] gate for the Heisenberg model. Our approach thus makes one-way quantumcomputing more feasible for solid-state devices.

Blind quantumcomputation allows a client who does not have enough quantum resources or technologies to achieve quantumcomputation on a remote quantum server such that the client's input, output, and algorithm remain unknown to the server. Up to now, single- and double-server blind quantumcomputation have been considered. In this work, we propose a triple-server blind computation protocol where the client can delegate quantumcomputation to three quantum servers by the use of entanglement swapping. Furthermore, the three quantum servers can communicate with each other and the client is almost classical since one does not require any quantumcomputational power, quantum memory, and the ability to prepare any quantum states and only needs to be capable of getting access to quantum channels.

We construct a universal quantumcomputer following Deutsch's original proposal of a universal quantum Turing machine (UQTM). Like Deutsch's UQTM, our machine can emulate any classical Turing machine and can execute any algorithm that can be implemented in the quantum gate array framework but under the control of a quantum program, and hence is universal. We present the architecture of the machine, which consists of a memory tape and a processor and describe the observables that comprise the registers of the processor and the instruction set, which includes a set of operations that can approximate any unitary operation to any desired accuracy and hence is quantumcomputationally universal. We present the unitary evolution operators that act on the machine to achieve universal computation and discuss each of them in detail and specify and discuss explicit program halting and concatenation schemes. We define and describe a set of primitive programs in order to demonstrate the universal nature of the machine. These primitive programs facilitate the implementation of more complex algorithms and we demonstrate their use by presenting a program that computes the NAND function, thereby also showing that the machine can compute any classically computable function.

Hard optimization problems occur in many fields of academic study and practical situations. We present results in which quantum heterogeneous computing is used to solve a real-world optimization problem: satellite positioning. Optimization problems like this can scale very rapidly with problem size, and become unsolvable with traditional brute-force methods. Typically, such problems have been approximately solved with heuristic approaches; however, these methods can take a long time to calculate and are not guaranteed to find optimal solutions. Quantumcomputing offers the possibility of producing significant speed-up and improved solution quality. There are now commercially available quantum annealing (QA) devices that are designed to solve difficult optimization problems. These devices have 1000+ quantum bits, but they have significant hardware size and connectivity limitations. We present a novel heterogeneous computing stack that combines QA and classical machine learning and allows the use of QA on problems larger than the quantum hardware could solve in isolation. We begin by analyzing the satellite positioning problem with a heuristic solver, the genetic algorithm. The classical computer's comparatively large available memory can explore the full problem space and converge to a solution relatively close to the true optimum. The QA device can then evolve directly to the optimal solution within this more limited space. Preliminary experiments, using the Quantum Monte Carlo (QMC) algorithm to simulate QA hardware, have produced promising results. Working with problem instances with known global minima, we find a solution within 8% in a matter of seconds, and within 5% in a few minutes. Future studies include replacing QMC with commercially available quantum hardware and exploring more problem sets and model parameters. Our results have important implications for how heterogeneous quantumcomputing can be used to solve difficult optimization problems in any

Hybrid matter-optical systems offer a robust, scalable path to quantumcomputation. Such systems have an ancilla which acts as a bus connecting the qubits. We demonstrate how using a continuous variable qubus as the ancilla provides savings in the total number of operations required when computing with many qubits.

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of QuantumChemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

The word 'quantum' comes from the Latin word quantus meaning 'how much'. Quantumcomputing is a fundamentally new mode of information processing that can be performed only by harnessing physical phenomena unique to quantum mechanics (especially quantum interference). Paul Benioff of the Argonne National Laboratory first applied quantum theory to computers in 1981 and David Deutsch of Oxford proposed quantum parallel computers in 1985, years before the realization of qubits in 1995. However, i...

Noisy Intermediate-Scale Quantum (NISQ) technology will be available in the near future. Quantumcomputers with 50-100 qubits may be able to perform tasks which surpass the capabilities of today's classical digital computers, but noise in quantum gates will limit the size of quantum circuits that can be executed reliably. NISQ devices will be useful tools for exploring many-body quantum physics, and may have other useful applications, but the 100-qubit quantumcomputer will ...

Noisy Intermediate-Scale Quantum (NISQ) technology will be available in the near future. Quantumcomputers with 50-100 qubits may be able to perform tasks which surpass the capabilities of today's classical digital computers, but noise in quantum gates will limit the size of quantum circuits that can be executed reliably. NISQ devices will be useful tools for exploring many-body quantum physics, and may have other useful applications, but the 100-qubit quantumcomputer will not change the wor...

Full Text Available It is well known that the C*-algebra of an ordered pair of qubits is M_2 (x M_2. What about unordered pairs? We show in detail that M_3 (+ C is the C*-algebra of an unordered pair of qubits. Then we use Schur-Weyl duality to characterize the C*-algebra of an unordered n-tuple of d-level quantum systems. Using some further elementary representation theory and number theory, we characterize the quantum cycles. We finish with a characterization of the von Neumann algebra for unordered words.

An information-theoretic temporal Bell inequality is formulated to contrast classical and quantumcomputations. Any classical algorithm satisfies the inequality, while quantum ones can violate it. Therefore, the violation of the inequality is an immediate consequence of the quantumness in the computation. Furthermore, this approach suggests a notion of temporal nonlocality in quantumcomputation

Over the last centuries, there were many important discoveries in medicine that were crucial for gaining a better understanding of several physiological processes. Molecular modelling techniques are powerful tools that have been successfully used to analyse and interface medicinal chemistry studies with electrochemical experimental results. This special combination can help to comprehend medicinal chemistry problems, such as predicting biological activity and understanding drug action mechanisms. Electrochemistry has provided better comprehension of biological reactions and, as a result of many technological improvements, the combination of electrochemical techniques and biosensors has become an appealing choice for pharmaceutical and biomedical analyses. Therefore, this review will briefly outline the present scope and future advances related to the integration of electrochemical and medicinal chemistry approaches based on various applications from recent studies.

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantumchemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantumchemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantumchemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

Simulating a quantum system with a classical computer seems to be an un- feasible task due to the exponential growths of the dimension of the Hilbert space as a function of the number of considered systems. This is why the classical simulation of quantum behavior is usually restricted to a few qubits, although the numerical methods became very powerful. However, as pointed out by [Feynman (1982)] and proven by [Llody (1996)] quantum systems can be used to simulate the behavior of the other. The former being such that constituents can be very precisely prepared, manipulated and measured. Many experiments are realizing such a simulation nowadays. Among them experiments utilizing ions in ion-traps, NMR or atoms in optical lattices (see for instance [Bloch et al. (2012); Lanyon et al. (2011); Houck et al. (2012)] and references therein). Here we are not concerned about this direct simulation of a quantum system. We are interested in a more economical way of simulating certain quantum behaviors. To this end, we are using the fact that some classes of quantum algorithms, among them those which are based on matchgates, can be simulated classically efficiently. Moreover, it can be shown that matchgate circuits can also be simulated by an exponentially smaller quantumcomputer [Jozsa et al. (2009)]. There, the classical computation is restricted in space such that the computation has to be performed by the quantumcomputer and cannot be performed by the classical computer. In fact, it has been shown that the computational power of matchgate circuits running on n qubits is equivalent to the one of space-bounded quantumcomputation with space restricted to being logarithmic in n [Jozsa et al. (2009)]. This thesis is organized as follows. In Part I, we recall some basic concepts of quantum mechanics, quantumcomputation and quantum simulation. Furthermore we discuss the main results of matchgate circuits and compressed quantumcomputation. We also recall the XY model and its

This report presents a selective compilation of basic facts from the fields of particle entanglement and quantum information processing prepared for those non-experts in these fields that may have interest in an area of physics showing counterintuitive, ''spooky'' (Einstein's words) behavior. In fact, quantum information processing could, in the near future, provide a new technology to sustain the benefits to the U.S. economy due to advanced computer technology.

trap experiment on an independent quantumcomputer of identical size and comparable capability but with a different physical implementation at its core... locked laser. These optical controllers con- sist of an array of individual addressing beams and a coun- terpropagating global beam that illuminates...generally programmable. This allows identical quantum tasks or algorithms to be imple- mented on radically different technologies to inform further

Dephasing is a ubiquitous phenomenon that leads to the loss of coherence in quantum systems and the corruption of quantum information. We present a universal dynamical control approach to combat dephasing during all stages of quantumcomputation, namely, storage and single- and two-qubit operators. We show that (a) tailoring multifrequency gate pulses to the dephasing dynamics can increase fidelity; (b) cross-dephasing, introduced by entanglement, can be eliminated by appropriate control fields; (c) counterintuitively and contrary to previous schemes, one can increase the gate duration, while simultaneously increasing the total gate fidelity

Blind quantumcomputation (BQC) allows a client with relatively few quantum resources or poor quantum technologies to delegate his computational problem to a quantum server such that the client's input, output, and algorithm are kept private. However, all existing BQC protocols focus on correctness verification of quantumcomputation but neglect authentication of participants' identity which probably leads to man-in-the-middle attacks or denial-of-service attacks. In this work, we use quantum identification to overcome such two kinds of attack for BQC, which will be called QI-BQC. We propose two QI-BQC protocols based on a typical single-server BQC protocol and a double-server BQC protocol. The two protocols can ensure both data integrity and mutual identification between participants with the help of a third trusted party (TTP). In addition, an unjammable public channel between a client and a server which is indispensable in previous BQC protocols is unnecessary, although it is required between TTP and each participant at some instant. Furthermore, the method to achieve identity verification in the presented protocols is general and it can be applied to other similar BQC protocols.

The ability to perform computations on encrypted data is a powerful tool for protecting a client's privacy, especially in today's era of cloud and distributed computing. In terms of privacy, the best solutions that classical techniques can achieve are unfortunately not unconditionally secure in the sense that they are dependent on a hacker's computational power. Here we theoretically investigate, and experimentally demonstrate with Gaussian displacement and squeezing operations, a quantum sol...

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrödinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativist

We prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantumcomputation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used as the basic variables in quantumcomputation and information theory, rather than wavefunctions. From a practical standpoint this opens the possibility of approximating observables of interest in quantumcomputations directly in terms of single-qubit quantities (i.e. as density functionals). Additionally, we also demonstrate that TDDFT provides an exact prescription for simulating universal Hamiltonians with other universal Hamiltonians that have different, and possibly easier-to-realize two-qubit interactions. This establishes the foundations of TDDFT for quantumcomputation and opens the possibility of developing density functionals for use in quantum algorithms.

Popularity of the idea for computers constructed from the principles of QM started with Feynman's 'Lectures On Computation', but he called the idea crazy and dependent on statistical mechanics. In 1987, Feynman published a paper in 'Quantum Implications - Essays in Honor of David Bohm' on negative probabilities which he said gave him cultural shock. The problem with imagined fast quantumcomputers (QC) is that speed requires both statistical behavior and truth of the mathematical formalism. The Swedish Royal Academy 2012 Nobel Prize in physics press release touted the discovery of methods to control ''individual quantum systems'', to ''measure and control very fragile quantum states'' which enables ''first steps towards building a new type of super fast computer based on quantum physics.'' A number of examples where widely accepted mathematical descriptions have turned out to be problematic are examined: Problems with the use of Oracles in P=NP computational complexity, Paul Finsler's proof of the continuum hypothesis, and Turing's Enigma code breaking versus William tutte's Colossus. I view QC research as faith in computational oracles with wished for properties. Arther Fine's interpretation in 'The Shaky Game' of Einstein's skepticism toward QM is discussed. If Einstein's reality as space-time curvature is correct, then space-time computers will be the next type of super fast computer.

We begin by discussing the history of quantum logic, dividing it into three eras or lives. The first life has to do with Birkhoff and von Neumann's algebraic approach in the 1930's. The second life has to do with attempt to understand quantum logic as logic that began in the late 1950's and blossomed in the 1970's. And the third life has to do with recent developments in quantum logic coming from its connections to quantumcomputation. We discuss our own work connecting quantum logic to quant...

This thesis covers several topics in optical quantumcomputation. A quantumcomputer is a computational device which is able to manipulate information by performing unitary operations on some physical system whose state can be described as a vector (or mixture of vectors) in a Hilbert space. The basic unit of information, called the qubit, is considered to be a system with two orthogonal states, which are assigned logical values of 0 and 1. Photons make excellent candidates to serve as qubits. They have little interactions with the environment. Many operations can be performed using very simple linear optical devices such as beam splitters and phase shifters. Photons can easily be processed through circuit-like networks. Operations can be performed in very short times. Photons are ideally suited for the long-distance communication of quantum information. The great difficulty in constructing an optical quantumcomputer is that photons naturally interact weakly with one another. This thesis first gives a brief review of two early approaches to optical quantumcomputation. It will describe how any discrete unitary operation can be performed using a single photon and a network of beam splitters, and how the Kerr effect can be used to construct a two photon logic gate. Second, this work provides a thorough introduction to the linear optical quantumcomputer developed by Knill, Laflamme, and Milburn. It then presents this author's results on the reliability of this scheme when implemented using imperfect photon detectors. This author finds that quantumcomputers of this sort cannot be built using current technology. Third, this dissertation describes a method for constructing a linear optical quantumcomputer using nearly orthogonal coherent states of light as the qubits. It shows how a universal set of logic operations can be performed, including calculations of the fidelity with which these operations may be accomplished. It discusses methods for reducing and

Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been more challenging to implement owing to the complexity of molecular structures, has now opened the door to the longstanding goal of precisely controlling molecular internal and external degrees of freedom and the resulting interaction processes. This line of research can leverage fundamental insights into how molecules interact and evolve to enable the control of reaction chemistry and the design and realization of a range of advanced quantum materials.

Full Text Available The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computationalquantumchemistry. So, this work introduces the concept of PC cluster, an economical computing plataform.

At least five of the computer codes utilized in analysis of severe fuel damage-type events are directly dependent upon or can be verified by high temperature chemistry. These codes are ORIGEN, CORSOR, CORCON, VICTORIA, and VANESA. With the exemption of CORCON and VANESA, it is necessary that verification experiments be performed on real irradiated fuel. For ORIGEN, the familiar knudsen effusion cell is the best choice and a small piece of known mass and known burn-up is selected and volatilized completely into the mass spectrometer. The mass spectrometer is used in the integral mode to integrate the entire signal from preselected radionuclides, and from this integrated signal the total mass of the respective nuclides can be determined. For CORSOR and VICTORIA, experiments with flowing high pressure hydrogen/steam must flow over the irradiated fuel and then enter the mass spectrometer. For these experiments, a high pressure-high temperature molecular beam inlet must be employed. Finally, in support of VANESA-CORCON, the very highest temperature and molten fuels must be contained and analyzed. Results from all types of experiments will be discussed and their applicability to present and future code development will also be covered

Presenting quantum physics for the non-physicists, Quantum Physics for Scientists and Technologists is a self-contained, cohesive, concise, yet comprehensive, story of quantum physics from the fields of science and technology, including computer science, biology, chemistry, and nanotechnology. The authors explain the concepts and phenomena in a practical fashion with only a minimum amount of math. Examples from, and references to, computer science, biology, chemistry, and nanotechnology throughout the book make the material accessible to biologists, chemists, computer scientists, and non-techn

The exceptionally long quantum coherence times of phosphorus donor nuclear spin qubits in silicon, coupled with the proven scalability of silicon-based nano-electronics, make them attractive candidates for large-scale quantumcomputing. However, the high threshold of topological quantum error correction can only be captured in a two-dimensional array of qubits operating synchronously and in parallel—posing formidable fabrication and control challenges. We present an architecture that addresses these problems through a novel shared-control paradigm that is particularly suited to the natural uniformity of the phosphorus donor nuclear spin qubit states and electronic confinement. The architecture comprises a two-dimensional lattice of donor qubits sandwiched between two vertically separated control layers forming a mutually perpendicular crisscross gate array. Shared-control lines facilitate loading/unloading of single electrons to specific donors, thereby activating multiple qubits in parallel across the array on which the required operations for surface code quantum error correction are carried out by global spin control. The complexities of independent qubit control, wave function engineering, and ad hoc quantum interconnects are explicitly avoided. With many of the basic elements of fabrication and control based on demonstrated techniques and with simulated quantum operation below the surface code error threshold, the architecture represents a new pathway for large-scale quantum information processing in silicon and potentially in other qubit systems where uniformity can be exploited. PMID:26601310

The exceptionally long quantum coherence times of phosphorus donor nuclear spin qubits in silicon, coupled with the proven scalability of silicon-based nano-electronics, make them attractive candidates for large-scale quantumcomputing. However, the high threshold of topological quantum error correction can only be captured in a two-dimensional array of qubits operating synchronously and in parallel-posing formidable fabrication and control challenges. We present an architecture that addresses these problems through a novel shared-control paradigm that is particularly suited to the natural uniformity of the phosphorus donor nuclear spin qubit states and electronic confinement. The architecture comprises a two-dimensional lattice of donor qubits sandwiched between two vertically separated control layers forming a mutually perpendicular crisscross gate array. Shared-control lines facilitate loading/unloading of single electrons to specific donors, thereby activating multiple qubits in parallel across the array on which the required operations for surface code quantum error correction are carried out by global spin control. The complexities of independent qubit control, wave function engineering, and ad hoc quantum interconnects are explicitly avoided. With many of the basic elements of fabrication and control based on demonstrated techniques and with simulated quantum operation below the surface code error threshold, the architecture represents a new pathway for large-scale quantum information processing in silicon and potentially in other qubit systems where uniformity can be exploited.

The topic of random numbers is investigated in such a way as to illustrate links between mathematics, physics and computer science. First, the generation of random numbers by a classical computer using the linear congruential generator and logistic map is considered. It is noted that these procedures yield only pseudo-random numbers since…

This article is an annotated selection of the most important and informative Internet resources for learning about quantumcomputing, finding quantumcomputing literature, and tracking quantumcomputing news.

Measurement-based quantumcomputation (MBQC) and holonomic quantumcomputation (HQC) are two very different computational methods. The computation in MBQC is driven by adaptive measurements executed in a particular order on a large entangled state. In contrast in HQC the system starts in the ground subspace of a Hamiltonian which is slowly changed such that a transformation occurs within the subspace. Following the approach of Bacon and Flammia, we show that any MBQC on a graph state with generalized flow (gflow) can be converted into an adiabatically driven holonomic computation, which we call adiabatic graph-state quantumcomputation (AGQC). We then investigate how properties of AGQC relate to the properties of MBQC, such as computational depth. We identify a trade-off that can be made between the number of adiabatic steps in AGQC and the norm of H-dot as well as the degree of H, in analogy to the trade-off between the number of measurements and classical post-processing seen in MBQC. Finally the effects of performing AGQC with orderings that differ from standard MBQC are investigated. (paper)

The role of nuclear spins for quantum information processing in quantum dots is theoretically investigated in this thesis. Building on the established fact that the most strongly coupled environment for the potential electron spin quantum bit are the surrounding lattice nuclear spins interacting via the hyperfine interaction, we turn this vice into a virtue by designing schemes for harnessing this strong coupling. In this perspective, the ensemble of nuclear spins can be considered an asset, suitable for an active role in quantum information processing due to its intrinsic long coherence times. We present experimentally feasible protocols for the polarization, i.e. initialization, of the nuclear spins and a quantitative solution to our derived master equation. The polarization limiting destructive interference effects, caused by the collective nature of the nuclear coupling to the electron spin, are studied in detail. Efficient ways of mitigating these constraints are presented, demonstrating that highly polarized nuclear ensembles in quantum dots are feasible. At high, but not perfect, polarization of the nuclei the evolution of an electron spin in contact with the spin bath can be efficiently studied by means of a truncation of the Hilbert space. It is shown that the electron spin can function as a mediator of universal quantum gates for collective nuclear spin qubits, yielding a promising architecture for quantum information processing. Furthermore, we show that at high polarization the hyperfine interaction of electron and nuclear spins resembles the celebrated Jaynes-Cummings model of quantum optics. This result opens the door for transfer of knowledge from the mature field of quantumcomputation with atoms and photons. Additionally, tailored specifically for the quantum dot environment, we propose a novel scheme for the generation of highly squeezed collective nuclear states. Finally we demonstrate that even an unprepared completely mixed nuclear spin

The role of nuclear spins for quantum information processing in quantum dots is theoretically investigated in this thesis. Building on the established fact that the most strongly coupled environment for the potential electron spin quantum bit are the surrounding lattice nuclear spins interacting via the hyperfine interaction, we turn this vice into a virtue by designing schemes for harnessing this strong coupling. In this perspective, the ensemble of nuclear spins can be considered an asset, suitable for an active role in quantum information processing due to its intrinsic long coherence times. We present experimentally feasible protocols for the polarization, i.e. initialization, of the nuclear spins and a quantitative solution to our derived master equation. The polarization limiting destructive interference effects, caused by the collective nature of the nuclear coupling to the electron spin, are studied in detail. Efficient ways of mitigating these constraints are presented, demonstrating that highly polarized nuclear ensembles in quantum dots are feasible. At high, but not perfect, polarization of the nuclei the evolution of an electron spin in contact with the spin bath can be efficiently studied by means of a truncation of the Hilbert space. It is shown that the electron spin can function as a mediator of universal quantum gates for collective nuclear spin qubits, yielding a promising architecture for quantum information processing. Furthermore, we show that at high polarization the hyperfine interaction of electron and nuclear spins resembles the celebrated Jaynes-Cummings model of quantum optics. This result opens the door for transfer of knowledge from the mature field of quantumcomputation with atoms and photons. Additionally, tailored specifically for the quantum dot environment, we propose a novel scheme for the generation of highly squeezed collective nuclear states. Finally we demonstrate that even an unprepared completely mixed nuclear spin

Projective measurements with high quantum efficiency are often assumed to be required for efficient circuit-based quantumcomputing. We argue that this is not the case and show that the fact that they are not required was actually known previously but was not deeply explored. We examine this issue by giving an example of how to perform the quantum-ordering-finding algorithm efficiently using non-local weak measurements considering that the measurements used are of bounded weakness and some fixed but arbitrary probability of success less than unity is required. We also show that it is possible to perform the same computation with only local weak measurements, but this must necessarily introduce an exponential overhead.

Gaitan and Clark [Phys. Rev. Lett. 108, 010501 (2012)] have recently shown a quantum algorithm for the computation of the Ramsey numbers using adiabatic quantum evolution. We present a quantum algorithm to compute the two-color Ramsey numbers for r-uniform hypergraphs by using the quantum counting circuit.

For many years it has been recognized that fundamental physical constraints such as the speed of light will limit the ultimate speed of single processor computers to less than about three billion floating point operations per second (3 GFLOPS). This limitation is becoming increasingly restrictive as commercially available machines are now within an order of magnitude of this asymptotic limit. A natural way to avoid this limit is to harness together many processors to work on a single computational problem. In principle, these parallel processing computers have speeds limited only by the number of processors one chooses to acquire. The usefulness of potentially unlimited processing speed to a computationally intensive field such as quantumchemistry is obvious. If these methods are to be applied to significantly larger chemical systems, parallel schemes will have to be employed. For this reason we have developed distributed-memory algorithms for a number of standard quantum chemical methods. We are currently implementing these on a 32 processor Intel hypercube. In this paper we present our algorithm and benchmark results for one of the bottleneck steps in quantum chemical calculations: the four index integral transformation

Expression of Results in QuantumChemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase """"atomic units"""" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitte

Quantum algorithms are sequences of abstract operations, per­ formed on non-existent computers. They are in obvious need of categorical semantics. We present some steps in this direction, following earlier contribu­ tions of Abramsky, Goecke and Selinger. In particular, we analyze function

Quantum algorithms are sequences of abstract operations, per formed on non-existent computers. They are in obvious need of categorical semantics. We present some steps in this direction, following earlier contribu tions of Abramsky, Goecke and Selinger. In particular, we analyze function abstraction

The universal blind quantumcomputation (UBQC) protocol [A. Broadbent, J. Fitzsimons, and E. Kashefi, in Proceedings of the 50th Annual IEEE Symposiumon Foundations of Computer Science (IEEE Computer Society, Los Alamitos, CA, USA, 2009), pp. 517-526.] allows a client to perform quantumcomputation on a remote server. In an ideal setting, perfect privacy is guaranteed if the client is capable of producing specific, randomly chosen single qubit states. While from a theoretical point of view, this may constitute the lowest possible quantum requirement, from a pragmatic point of view, generation of such states to be sent along long distances can never be achieved perfectly. We introduce the concept of ϵ blindness for UBQC, in analogy to the concept of ϵ security developed for other cryptographic protocols, allowing us to characterize the robustness and security properties of the protocol under possible imperfections. We also present a remote blind single qubit preparation protocol with weak coherent pulses for the client to prepare, in a delegated fashion, quantum states arbitrarily close to perfect random single qubit states. This allows us to efficiently achieve ϵ-blind UBQC for any ϵ>0, even if the channel between the client and the server is arbitrarily lossy.

For a 3-manifold with triangulated boundary, the Turaev-Viro topological invariant can be interpreted as a quantum error-correcting code. The code has local stabilizers, identified by Levin and Wen, on a qudit lattice. Kitaev's toric code arises as a special case. The toric code corresponds to an abelian anyon model, and therefore requires out-of-code operations to obtain universal quantumcomputation. In contrast, for many categories, such as the Fibonacci category, the Turaev-Viro code realizes a non-abelian anyon model. A universal set of fault-tolerant operations can be implemented by deforming the code with local gates, in order to implement anyon braiding. We identify the anyons in the code space, and present schemes for initialization, computation and measurement. This provides a family of constructions for fault-tolerant quantumcomputation that are closely related to topological quantumcomputation, but for which the fault tolerance is implemented in software rather than coming from a physical medium.

The universal blind quantumcomputation (UBQC) protocol [A. Broadbent, J. Fitzsimons, and E. Kashefi, in Proceedings of the 50th Annual IEEE Symposiumon Foundations of Computer Science (IEEE Computer Society, Los Alamitos, CA, USA, 2009), pp. 517-526.] allows a client to perform quantumcomputation on a remote server. In an ideal setting, perfect privacy is guaranteed if the client is capable of producing specific, randomly chosen single qubit states. While from a theoretical point of view, this may constitute the lowest possible quantum requirement, from a pragmatic point of view, generation of such states to be sent along long distances can never be achieved perfectly. We introduce the concept of ɛ blindness for UBQC, in analogy to the concept of ɛ security developed for other cryptographic protocols, allowing us to characterize the robustness and security properties of the protocol under possible imperfections. We also present a remote blind single qubit preparation protocol with weak coherent pulses for the client to prepare, in a delegated fashion, quantum states arbitrarily close to perfect random single qubit states. This allows us to efficiently achieve ɛ-blind UBQC for any ɛ>0, even if the channel between the client and the server is arbitrarily lossy.

It has been demonstrated that classical probabilities, and in particular, probabilistic Turing machine, can be simulated by combining chaos and non-LIpschitz dynamics, without utilization of any man-made devices (such as random number generators). Self-organizing properties of systems coupling simulated and calculated probabilities and their link to quantumcomputations are discussed.

Progress in the field of quantumcomputation is hampered by daunting technical challenges. Here we present an alternative approach to solving these by enlisting the aid of computer players around the world. We have previously examined a quantumcomputation architecture involving ultracold atoms in optical lattices and strongly focused tweezers of light. In The QuantumComputer Game (see http://www.scienceathome.org/), we have encapsulated the time-dependent Schrödinger equation for the problem in a graphical user interface allowing for easy user input. Players can then search the parameter space with real-time graphical feedback in a game context with a global high-score that rewards short gate times and robustness to experimental errors. The game which is still in a demo version has so far been tried by several hundred players. Extensions of the approach to other models such as Gross-Pitaevskii and Bose-Hubbard are currently under development. The game has also been incorporated into science education at high-school and university level as an alternative method for teaching quantum mechanics. Initial quantitative evaluation results are very positive. AU Ideas Center for Community Driven Research, CODER.

textabstractThis survey summarizes several results about quantumcomputing related to (mostly static) data structures. First, we describe classical data structures for the set membership and the predecessor search problems: Perfect Hash tables for set membership by Fredman, Koml\\'{o}s and

We describe the hardware, gateware, and software developed at Raytheon BBN Technologies for dynamic quantum information processing experiments on superconducting qubits. In dynamic experiments, real-time qubit state information is fed back or fed forward within a fraction of the qubits' coherence time to dynamically change the implemented sequence. The hardware presented here covers both control and readout of superconducting qubits. For readout, we created a custom signal processing gateware and software stack on commercial hardware to convert pulses in a heterodyne receiver into qubit state assignments with minimal latency, alongside data taking capability. For control, we developed custom hardware with gateware and software for pulse sequencing and steering information distribution that is capable of arbitrary control flow in a fraction of superconducting qubit coherence times. Both readout and control platforms make extensive use of field programmable gate arrays to enable tailored qubit control systems in a reconfigurable fabric suitable for iterative development.

We propose a method for the implementation of one-way quantumcomputing in superconducting circuits. Measurement-based quantumcomputing is a universal quantumcomputation paradigm in which an initial cluster state provides the quantum resource, while the iteration of sequential measurements and local rotations encodes the quantum algorithm. Up to now, technical constraints have limited a scalable approach to this quantumcomputing alternative. The initial cluster state can be generated with available controlled-phase gates, while the quantum algorithm makes use of high-fidelity readout and coherent feedforward. With current technology, we estimate that quantum algorithms with above 20 qubits may be implemented in the path toward quantum supremacy. Moreover, we propose an alternative initial state with properties of maximal persistence and maximal connectedness, reducing the required resources of one-way quantumcomputing protocols.

Quantumchemistry is capable of calculating a wide range of electronic and thermodynamic properties of interest to a chemist or physicist. Calculations can be used both to predict the results of future experiments and to aid in the interpretation of existing results. This paper w...

Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without 'learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

We review quantum information processing with cold neutral particles, that is, atoms or polar molecules. First, we analyze the best suited degrees of freedom of these particles for storing quantum information, and then we discuss both single- and two-qubit gate implementations. We focus our discu...... optimal control theory might be a powerful tool to enhance the speed up of the gate operations as well as to achieve high fidelities required for fault tolerant quantumcomputation.......We review quantum information processing with cold neutral particles, that is, atoms or polar molecules. First, we analyze the best suited degrees of freedom of these particles for storing quantum information, and then we discuss both single- and two-qubit gate implementations. We focus our...... discussion mainly on collisional quantum gates, which are best suited for atom-chip-like devices, as well as on gate proposals conceived for optical lattices. Additionally, we analyze schemes both for cold atoms confined in optical cavities and hybrid approaches to entanglement generation, and we show how...

Full Text Available The word 'quantum' comes from the Latin word quantus meaning 'how much'. Quantumcomputing is a fundamentally new mode of information processing that can be performed only by harnessing physical phenomena unique to quantum mechanics (especially quantum interference. Paul Benioff of the Argonne National Laboratory first applied quantum theory to computers in 1981 and David Deutsch of Oxford proposed quantum parallel computers in 1985, years before the realization of qubits in 1995. However, it may be well into the 21st century before we see quantumcomputing used at a commercial level for a variety of reasons discussed in this paper. The subject of quantumcomputing brings together ideas from classical information theory, computer science, and quantum physics. This paper discusses some of the current advances, applications, and chal-lenges of quantumcomputing as well as its impact on corporate computing and implications for management. It shows how quantumcomputing can be utilized to process and store information, as well as impact cryptography for perfectly secure communication, algorithmic searching, factorizing large numbers very rapidly, and simulating quantum-mechanical systems efficiently. A broad interdisciplinary effort will be needed if quantumcom-puters are to fulfill their destiny as the world's fastest computing devices.

Recently we proposed a hybrid architecture for quantumcomputing based on stationary and flying qubits: the repeat-until-success (RUS) quantumcomputing scheme. The scheme is largely implementation independent. Despite the incompleteness theorem for optical Bell-state measurements in any linear optics set-up, it allows for the implementation of a deterministic entangling gate between distant qubits. Here we review this distributed quantumcomputation scheme, which is ideally suited for integrated quantumcomputation and communication purposes.

Recently we proposed a hybrid architecture for quantumcomputing based on stationary and flying qubits: the repeat-until-success (RUS) quantumcomputing scheme. The scheme is largely implementation independent. Despite the incompleteness theorem for optical Bell-state measurements in any linear optics set-up, it allows for the implementation of a deterministic entangling gate between distant qubits. Here we review this distributed quantumcomputation scheme, which is ideally suited for integrated quantumcomputation and communication purposes

Single photons are excellent quantum information carriers: they were used in the earliest demonstrations of entanglement and in the production of the highest-quality entanglement reported so far. However, current schemes for preparing, processing and measuring them are inefficient. For example, down-conversion provides heralded, but randomly timed, single photons, and linear optics gates are inherently probabilistic. Here we introduce a deterministic process--coherent photon conversion (CPC)--that provides a new way to generate and process complex, multiquanta states for photonic quantum information applications. The technique uses classically pumped nonlinearities to induce coherent oscillations between orthogonal states of multiple quantum excitations. One example of CPC, based on a pumped four-wave-mixing interaction, is shown to yield a single, versatile process that provides a full set of photonic quantum processing tools. This set satisfies the DiVincenzo criteria for a scalable quantumcomputing architecture, including deterministic multiqubit entanglement gates (based on a novel form of photon-photon interaction), high-quality heralded single- and multiphoton states free from higher-order imperfections, and robust, high-efficiency detection. It can also be used to produce heralded multiphoton entanglement, create optically switchable quantum circuits and implement an improved form of down-conversion with reduced higher-order effects. Such tools are valuable building blocks for many quantum-enabled technologies. Finally, using photonic crystal fibres we experimentally demonstrate quantum correlations arising from a four-colour nonlinear process suitable for CPC and use these measurements to study the feasibility of reaching the deterministic regime with current technology. Our scheme, which is based on interacting bosonic fields, is not restricted to optical systems but could also be implemented in optomechanical, electromechanical and superconducting

Entanglement is an essential resource in current experimental implementations for quantum information processing. We review a class of experiments exploiting photonic entanglement, ranging from one-way quantumcomputing over quantum communication complexity to long-distance quantum communication. We then propose a set of feasible experiments that will underline the advantages of photonic entanglement for quantum information processing.

Going beyond standard introductory texts, Mathematical Optics: Classical, Quantum, and Computational Methods brings together many new mathematical techniques from optical science and engineering research. Profusely illustrated, the book makes the material accessible to students and newcomers to the field. Divided into six parts, the text presents state-of-the-art mathematical methods and applications in classical optics, quantum optics, and image processing. Part I describes the use of phase space concepts to characterize optical beams and the application of dynamic programming in optical wave

A constructive scheme has been devised to enable mapping of any quantumcomputation into a spintronic circuit in which the computation is encoded in a basis that is, in principle, immune to quantum decoherence. The scheme is implemented by an algorithm that utilizes multiple physical spins to encode each logical bit in such a way that collective errors affecting all the physical spins do not disturb the logical bit. The scheme is expected to be of use to experimenters working on spintronic implementations of quantum logic. Spintronic computing devices use quantum-mechanical spins (typically, electron spins) to encode logical bits. Bits thus encoded (denoted qubits) are potentially susceptible to errors caused by noise and decoherence. The traditional model of quantumcomputation is based partly on the assumption that each qubit is implemented by use of a single two-state quantum system, such as an electron or other spin-1.2 particle. It can be surprisingly difficult to achieve certain gate operations . most notably, those of arbitrary 1-qubit gates . in spintronic hardware according to this model. However, ironically, certain 2-qubit interactions (in particular, spin-spin exchange interactions) can be achieved relatively easily in spintronic hardware. Therefore, it would be fortunate if it were possible to implement any 1-qubit gate by use of a spin-spin exchange interaction. While such a direct representation is not possible, it is possible to achieve an arbitrary 1-qubit gate indirectly by means of a sequence of four spin-spin exchange interactions, which could be implemented by use of four exchange gates. Accordingly, the present scheme provides for mapping any 1-qubit gate in the logical basis into an equivalent sequence of at most four spin-spin exchange interactions in the physical (encoded) basis. The complexity of the mathematical derivation of the scheme from basic quantum principles precludes a description within this article; it must suffice to report

In this thesis, we explore several aspects of both the software and hardware of quantumcomputation. First, we examine the computational power of multi-particle quantum random walks in terms of distinguishing mathematical graphs. We study both interacting and non-interacting multi-particle walks on strongly regular graphs, proving some limitations on distinguishing powers and presenting extensive numerical evidence indicative of interactions providing more distinguishing power. We then study the recently proposed adiabatic quantum algorithm for Google PageRank, and show that it exhibits power-law scaling for realistic WWW-like graphs. Turning to hardware, we next analyze the thermal physics of two nearby 2D electron gas (2DEG), and show that an analogue of the Coulomb drag effect exists for heat transfer. In some distance and temperature, this heat transfer is more significant than phonon dissipation channels. After that, we study the dephasing of two-electron states in a single silicon quantum dot. Specifically, we consider dephasing due to the electron-phonon coupling and charge noise, separately treating orbital and valley excitations. In an ideal system, dephasing due to charge noise is strongly suppressed due to a vanishing dipole moment. However, introduction of disorder or anharmonicity leads to large effective dipole moments, and hence possibly strong dephasing. Building on this work, we next consider more realistic systems, including structural disorder systems. We present experiment and theory, which demonstrate energy levels that vary with quantum dot translation, implying a structurally disordered system. Finally, we turn to the issues of valley mixing and valley-orbit hybridization, which occurs due to atomic-scale disorder at quantum well interfaces. We develop a new theoretical approach to study these effects, which we name the disorder-expansion technique. We demonstrate that this method successfully reproduces atomistic tight-binding techniques

A quantum bit computing architecture includes a plurality of single spin memory donor atoms embedded in a semiconductor layer, a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, wherein a first voltage applied across at least one pair of the aligned quantum dot and donor atom controls a donor-quantum dot coupling. A method of performing quantumcomputing in a scalable architecture quantumcomputing apparatus includes arranging a pattern of single spin memory donor atoms in a semiconductor layer, forming a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, applying a first voltage across at least one aligned pair of a quantum dot and donor atom to control a donor-quantum dot coupling, and applying a second voltage between one or more quantum dots to control a Heisenberg exchange J coupling between quantum dots and to cause transport of a single spin polarized electron between quantum dots.

'Quantum Mechanics on the PC' presents the most up-to-date access to elementary quantum mechanics. Based on the interactive program Interquanta (included on a 5 1/4'' Floppy Disk, MS-DOS) and its extensive 3D colour graphic features, the book guides its readers through computer experiments on - free particles and wave packets - bound states in various potentials - coherent and squeezed states in time-dependent motion - scattering and resonances - analogies in optics - quantized angular momentum - distinguishable and indistinguishable particles - special functions of mathematical physics. The course with a wide variety of more than 250 detailed, class-tested problems provides students with a unique practical experience of complex probability amplitudes, eigenvalues, scattering cross sections and the like. Lecturers and teachers will find excellent, hands-on classroom demonstrations for their quantum mechanics course. (orig.)

Arising from a special session held at the 2010 North American Annual Meeting of the Association for Symbolic Logic, this volume is an international cross-disciplinary collaboration with contributions from leading experts exploring connections across their respective fields. Themes range from philosophical examination of the foundations of physics and quantum logic, to exploitations of the methods and structures of operator theory, category theory, and knot theory in an effort to gain insight into the fundamental questions in quantum theory and logic. The book will appeal to researchers and students working in related fields, including logicians, mathematicians, computer scientists, and physicists. A brief introduction provides essential background on quantum mechanics and category theory, which, together with a thematic selection of articles, may also serve as the basic material for a graduate course or seminar.

We describe a method for achieving arbitrary 1-qubit gates and controlled-NOT gates within the context of the Single Cooper Pair Box (SCB) approach to quantumcomputing. Such gates are sufficient to support universal quantumcomputation.

This Mathematica 6.0 package is a simulation of a QuantumComputer. The program provides a modular, instructive approach for generating the basic elements that make up a quantum circuit. The main emphasis is on using the density matrix, although an approach using state vectors is also implemented in the package. The package commands are defined in Qdensity.m which contains the tools needed in quantum circuits, e.g., multiqubit kets, projectors, gates, etc. New version program summaryProgram title: QDENSITY 2.0 Catalogue identifier: ADXH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 26 055 No. of bytes in distributed program, including test data, etc.: 227 540 Distribution format: tar.gz Programming language: Mathematica 6.0 Operating system: Any which supports Mathematica; tested under Microsoft Windows XP, Macintosh OS X, and Linux FC4 Catalogue identifier of previous version: ADXH_v1_0 Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 914 Classification: 4.15 Does the new version supersede the previous version?: Offers an alternative, more up to date, implementation Nature of problem: Analysis and design of quantum circuits, quantum algorithms and quantum clusters. Solution method: A Mathematica package is provided which contains commands to create and analyze quantum circuits. Several Mathematica notebooks containing relevant examples: Teleportation, Shor's Algorithm and Grover's search are explained in detail. A tutorial, Tutorial.nb is also enclosed. Reasons for new version: The package has been updated to make it fully compatible with Mathematica 6.0 Summary of revisions: The package has been updated to make it fully compatible with Mathematica 6.0 Running time: Most examples

Given two quantum states of N q-bits we are interested to find the shortest quantum circuit consisting of only one- and two- q-bit gates that would transfer one state into another. We call it the quantum maze problem for the reasons described in the paper. We argue that in a large N limit the quantum maze problem is equivalent to the problem of finding a semiclassical trajectory of some lattice field theory (the dual theory) on an N+1 dimensional space-time with geometrically flat, but topologically compact spatial slices. The spatial fundamental domain is an N dimensional hyper-rhombohedron, and the temporal direction describes transitions from an arbitrary initial state to an arbitrary target state and so the initial and final dual field theory conditions are described by these two quantumcomputational states. We first consider a complex Klein-Gordon field theory and argue that it can only be used to study the shortest quantum circuits which do not involve generators composed of tensor products of multiple Pauli Z matrices. Since such situation is not generic we call it the Z-problem. On the dual field theory side the Z-problem corresponds to massless excitations of the phase (Goldstone modes) that we attempt to fix using Higgs mechanism. The simplest dual theory which does not suffer from the massless excitation (or from the Z-problem) is the Abelian-Higgs model which we argue can be used for finding the shortest quantum circuits. Since every trajectory of the field theory is mapped directly to a quantum circuit, the shortest quantum circuits are identified with semiclassical trajectories. We also discuss the complexity of an actual algorithm that uses a dual theory prospective for solving the quantum maze problem and compare it with a geometric approach. We argue that it might be possible to solve the problem in sub-exponential time in 2 N , but for that we must consider the Klein-Gordon theory on curved spatial geometry and/or more complicated (than N

A quantum circuit performing quantumcomputation in a quantumcomputer. A chosen transformation of an initial n-qubit state is probabilistically obtained. The circuit comprises a unitary quantum operator obtained from a non-unitary quantum operator, operating on an n-qubit state and an ancilla state. When operation on the ancilla state provides a success condition, computation is stopped. When operation on the ancilla state provides a failure condition, computation is performed again on the ancilla state and the n-qubit state obtained in the previous computation, until a success condition is obtained.

Full text: The Kane design for a quantumcomputer in the solid-state has recently received a great deal of attention, and is the main area of study in the Special Research Centre for QuantumComputer Technology. In this paper, the adiabatic CNOT gate, as proposed by Goan and Milburn, is simulated exactly for a range of pulse sequence profiles. In the absence of de-phasing, the CNOT gate operation time (semi-optimized) was found to be 26 micro-seconds with error probability of 5 x 10 -5 . Simulation of the CNOT gate in the presence of a coherence destroying environmental coupling as well as gate noise was subsequently carried out for a range of de-coherence rates, and the effect on gate fidelity determined

Transversality is a simple and effective method for implementing quantumcomputation fault-tolerantly. However, no quantum error-correcting code (QECC) can transversally implement a quantum universal gate set (Eastin and Knill, Phys. Rev. Lett., 102, 110502). Since reversible classical computation is often a dominating part of useful quantumcomputation, whether or not it can be implemented transversally is an important open problem. We show that, other than a small set of non-additive codes ...

Non-Abelian geometric phases are attracting increasing interest because of possible experimental application in quantumcomputation. We study the effects of the environment (modeled as an ensemble of harmonic oscillators) on a holonomic transformation and write the corresponding master equation. The solution is analytically and numerically investigated and the behavior of the fidelity analyzed: fidelity revivals are observed and an optimal finite operation time is determined at which the gate is most robust against noise

A new interactive simulator for QuantumComputation has been developed for simulation of the universal set of quantum gates and for construction of new gates of up to 3 qubits. The simulator also automatically generates an equivalent quantum circuit for any arbitrary unitary transformation on a qubit. Available quantum ...

The application of quantum mechanics to information related fields such as communication, computation and cryptography is a fast growing line of research that has been witnessing an outburst of theoretical and experimental results, with possible practical applications. On the one hand, quantum cryptography with its impact on secrecy of transmission is having its first important actual implementations; on the other hand, the recent advances in quantum optics, ion trapping, BEC manipulation, spin and quantum dot technologies allow us to put to direct test a great deal of theoretical ideas and results. These achievements have stimulated a reborn interest in various aspects of quantum mechanics, creating a unique interplay between physics, both theoretical and experimental, mathematics, information theory and computer science. In view of all these developments, it appeared timely to organize a meeting where graduate students and young researchers could be exposed to the fundamentals of the theory, while senior experts could exchange their latest results. The activity was structured as a school followed by a workshop, and took place at The Abdus Salam International Center for Theoretical Physics (ICTP) and The International School for Advanced Studies (SISSA) in Trieste, Italy, from 12-23 June 2006. The meeting was part of the activity of the Joint European Master Curriculum Development Programme in Quantum Information, Communication, Cryptography and Computation, involving the Universities of Cergy-Pontoise (France), Chania (Greece), Leuven (Belgium), Rennes1 (France) and Trieste (Italy). This special issue of Journal of Physics A: Mathematical and Theoretical collects 22 contributions from well known experts who took part in the workshop. They summarize the present day status of the research in the manifold aspects of quantum information. The issue is opened by two review articles, the first by G Adesso and F Illuminati discussing entanglement in continuous variable

Extra Materials available on extras.springer.com INTERACTIVE QUANTUM MECHANICS allows students to perform their own quantum-physics experiments on their computer, in vivid 3D color graphics. Topics covered include: • harmonic waves and wave packets, • free particles as well as bound states and scattering in various potentials in one and three dimensions (both stationary and time dependent), • two-particle systems, coupled harmonic oscillators, • distinguishable and indistinguishable particles, • coherent and squeezed states in time-dependent motion, • quantized angular momentum, • spin and magnetic resonance, • hybridization. For the present edition the physics scope has been widened appreciably. Moreover, INTERQUANTA can now produce user-defined movies of quantum-mechanical situations. Movies can be viewed directly and also be saved to be shown later in any browser. Sections on spec...

We show that braidings of the metaplectic anyons X{sub ϵ} in SO(3){sub 2} = SU(2){sub 4} with their total charge equal to the metaplectic mode Y supplemented with projective measurements of the total charge of two metaplectic anyons are universal for quantumcomputation. We conjecture that similar universal anyonic computing models can be constructed for all metaplectic anyon systems SO(p){sub 2} for any odd prime p ≥ 5. In order to prove universality, we find new conceptually appealing universal gate sets for qutrits and qupits.

In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

Specific theoretical calculations of Hamiltonians corresponding to several quantum logic gates, including the NOT gate, quantum signal splitting, and quantum copying, were obtained and prepared for publication...

Currently not many people would doubt that computers play an essential role in both public and private life in many countries. However, somewhat surprisingly, evidence of computer use is difficult to find in German state schools although other countries have managed to implement computer-based teaching and learning in their schools. This paper…

A quantum algorithm is proposed to solve the satisfiability (SAT) problems by the ground-state quantumcomputer. The scale of the energy gap of the ground-state quantumcomputer is analyzed for the 3-bit exact cover problem. The time cost of this algorithm on the general SAT problems is discussed

, are constructed using silicon microfabrication techniques and they are within reach of current technology. To perform the required quantumcomputations, the modules make use of long-wavelength-radiation based quantum gate technology. To scale this microwave quantumcomputer architecture to an arbitrary size we...

Quantumcomputers are the ideal platform for quantum simulations. Given enough coherent operations and qubits, such machines can be leveraged to simulate strongly correlated materials, where intricate quantum effects give rise to counter-intuitive macroscopic phenomena such as high-temperature superconductivity. Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model. In general, no closed-form solution is known for lattices of more than one spatial dimension, but they can be numerically approximated using cluster methods. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists in finding its self-energy through a variational principle. As is shown in this thesis, this allows the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. We show theoretically that the cluster solver can be mapped to a subroutine on a quantumcomputer whose quantum memory usage scales linearly with the number of orbitals in the simulated cluster and the number of measurements scales quadratically. We also provide a gate decomposition of the cluster Hamiltonian and a simple planar architecture for a quantum simulator that can also be used to simulate more general fermionic systems. We briefly analyze the Trotter-Suzuki errors and estimate the scaling properties of the algorithm for more complex applications. A quantumcomputer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.

Quantumcomputers are the ideal platform for quantum simulations. Given enough coherent operations and qubits, such machines can be leveraged to simulate strongly correlated materials, where intricate quantum effects give rise to counter-intuitive macroscopic phenomena such as high-temperature superconductivity. Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model. In general, no closed-form solution is known for lattices of more than one spatial dimension, but they can be numerically approximated using cluster methods. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists in finding its self-energy through a variational principle. As is shown in this thesis, this allows the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. We show theoretically that the cluster solver can be mapped to a subroutine on a quantumcomputer whose quantum memory usage scales linearly with the number of orbitals in the simulated cluster and the number of measurements scales quadratically. We also provide a gate decomposition of the cluster Hamiltonian and a simple planar architecture for a quantum simulator that can also be used to simulate more general fermionic systems. We briefly analyze the Trotter-Suzuki errors and estimate the scaling properties of the algorithm for more complex applications. A quantumcomputer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.

Current technology is beginning to allow us to manipulate rather than just observe individual quantum phenomena. This opens up the possibility of exploiting quantum effects to perform computations beyond the scope of any classical computer. Recently Peter Shor discovered an efficient algorithm for factoring whole numbers, which uses characteristically quantum effects. The algorithm illustrates the potential power of quantumcomputation, as there is no known efficient classical method for solving this problem. The authors give an exposition of Shor close-quote s algorithm together with an introduction to quantumcomputation and complexity theory. They discuss experiments that may contribute to its practical implementation. copyright 1996 The American Physical Society

Full Text Available Technology plays a crucial role in modern teaching, providing both, educators and students fundamental theoretical insights as well as supporting the interpretation of experimental data. In the long term it gives students a clear stake in their learning processes. Advancing in education furthermore largely depends on providing valuable experiences and tools throughout digital and computer literacy. Here and after, the computer’s benefit makes no exception in the chemistry as a science. The major part of computer revolutionizing in the chemistry laboratory is with the use of images, diagrams, molecular models, graphs and specialized chemistry programs. In the sense of this, the teacher provides more interactive classes and numerous dynamic teaching methods along with advanced technology. All things considered, the aim of this article is to implement interactive teaching methods of chemistry subjects using chemistrycomputer graphics. A group of students (n = 30 at the age of 18–20 were testing using methods such as brainstorming, demonstration, working in pairs, and writing laboratory notebooks. The results showed that demonstration is the most acceptable interactive method (95%. This article is expected to be of high value to teachers and researchers of chemistry, implementing interactive methods, and operating computer graphics.

Quantumcomputing promises new opportunities for solving hard computational problems, but harnessing this novelty requires breakthrough concepts in the design, operation, and application of computing systems. We define some of the challenges facing the development of quantumcomputing systems as well as software-based approaches that can be used to overcome these challenges. Following a brief overview of the state of the art, we present models for the quantum programming and execution models, the development of architectures for hybrid high-performance computing systems, and the realization of software stacks for quantum networking. This leads to a discussion of the role that conventional computing plays in the quantum paradigm and how some of the current challenges for exascale computing overlap with those facing quantumcomputing.

This dissertation examines current applications concerning the use of computer technology to enhance instruction in the general chemistry laboratory. The dissertation critiques widely-used educational software, and explores examples of multimedia presentations such as those used in beginning chemistry laboratory courses at undergraduate and community colleges. The dissertation describes a prototype compact disc (CD) used to (a) introduce the general chemistry laboratory, (b) familiarize students with using chemistry laboratory equipment, (c) introduce laboratory safety practices, and (d) provide approved techniques for maintaining a laboratory notebook. Upon completing the CD portion of the pre-lab, students are linked to individual self-help (WebCT) quizzes covering the information provided on the CD. The CD is designed to improve student understanding of basic concepts, techniques, and procedures used in the general chemistry laboratory.

In order to investigate distributed quantumcomputation under restricted network resources, we introduce a quantumcomputation task over the butterfly network where both quantum and classical communications are limited. We consider deterministically performing a two-qubit global unitary operation on two unknown inputs given at different nodes, with outputs at two distinct nodes. By using a particular resource setting introduced by M. Hayashi [Phys. Rev. A 76, 040301(R) (2007)], which is capable of performing a swap operation by adding two maximally entangled qubits (ebits) between the two input nodes, we show that unitary operations can be performed without adding any entanglement resource, if and only if the unitary operations are locally unitary equivalent to controlled unitary operations. Our protocol is optimal in the sense that the unitary operations cannot be implemented if we relax the specifications of any of the channels. We also construct protocols for performing controlled traceless unitary operations with a 1-ebit resource and for performing global Clifford operations with a 2-ebit resource.

Computational chemical methods have become an important technique in the examination of the structure and reactivity of lignin. The calculations can be based either on classical or quantum mechanics, with concomitant differences in computational intensity and size restrictions. The current paper will concentrate on results developed from the latter type of calculations...

A single-party strategy in a multiround quantum protocol can be implemented by sequential networks of quantum operations connected by internal memories. Here, we provide an efficient realization in terms of computational-space resources.

Graphical abstract: The graphical abstract represents the Dirac-Coulomb Hamiltonian in Fock space in a diagrammatic notation. A line (vertical or slanted) with an upgoing arrow represents an eletron, with a downgoing arrow a positron. A cross in the first line means the potential created by a nucleus, a broken line represents the Coulomb interaction between electrons and positrons. Highlights: ► Relativistic many-electron theory needs a Fock space and a field-dependent vacuum. ► A good starting point is QED in Coulomb gauge without transversal photons. ► The Dirac underworld picture is obsolete. ► A kinetically balanced even-tempered Gaussian basis is complete. ► ‘Quantumchemistry in Fock space is preferable over QED. - Abstract: A hierarchy of approximations in relativistic many-electron theory is discussed that starts with the Dirac equation and its expansion in a kinetically balanced basis, via a formulation of non-interacting electrons in Fock space (which is the only consistent way to deal with negative-energy states). The most straightforward approximate Hamiltonian for interacting electrons is derived from quantum electrodynamics (QED) in Coulomb gauge with the neglect of transversal photons. This allows an exact (non-perturbative) decoupling of the electromagnetic field from the fermionic field. The electric interaction of the fermions is non-retarded and non-quantized. The quantization of the fermionic field leads to a polarizable vacuum. The simplest (but somewhat problematic) approximation is a no-pair projected theory with external-field projectors. The Dirac-Coulomb operator in configuration space (first quantization) is not acceptable, even if the Brown–Ravenhall disease is much less virulent than often claimed. Effects of transversal photons, such as the Breit interaction and renormalized self-interaction can be taken care of perturbatively at the end, but there are still many open questions.

Recently, we have proposed a new concept called 'combinatorial computationalchemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

The role of the computer experiment as an information source, which is complementary to the ''real'' experiment in radiation chemistry, is discussed. The discussion is followed by a brief review of some of the simulation techniques, which have been recently applied to the problems of radiation chemistry: ion recombination in spurs and tracks of ionization, electron tunnelling in low-temperature glasses, electron localization in disordered media. (author)

Quantumcomputing has undergone rapid development in recent years. Owing to limitations on scalability, personal quantumcomputers still seem slightly unrealistic in the near future. The first practical quantumcomputer for ordinary users is likely to be on the cloud. However, the adoption of cloud computing is possible only if security is ensured. Homomorphic encryption is a cryptographic protocol that allows computation to be performed on encrypted data without decrypting them, so it is well suited to cloud computing. Here, we first applied homomorphic encryption on IBM's cloud quantumcomputer platform. In our experiments, we successfully implemented a quantum algorithm for linear equations while protecting our privacy. This demonstration opens a feasible path to the next stage of development of cloud quantum information technology.

We address the problem of “nonlocal computation,” in which separated parties must compute a function without any individual learning anything about the inputs. Surprisingly, entanglement provides no benefit over local classical strategies for such tasks, yet stronger nonlocal correlations allow perfect success. This provides intriguing insights into the limits of quantum information processing, the nature of quantum nonlocality, and the differences between quantum and stronger-than-quantum nonlocal correlations.

This book opens the door to a new interesting and ambitious world of reversible and quantumcomputing research. It presents the state of the art required to travel around that world safely. Top world universities, companies and government institutions are in a race of developing new methodologies, algorithms and circuits on reversible logic, quantum logic, reversible and quantumcomputing and nano-technologies. In this book, twelve reversible logic synthesis methodologies are presented for the first time in a single literature with some new proposals. Also, the sequential reversible logic circuitries are discussed for the first time in a book. Reversible logic plays an important role in quantumcomputing. Any progress in the domain of reversible logic can be directly applied to quantum logic. One of the goals of this book is to show the application of reversible logic in quantumcomputing. A new implementation of wavelet and multiwavelet transforms using quantumcomputing is performed for this purpose. Rese...

We theoretically consider possible errors in solid-state quantumcomputation due to the interplay of the complex solid-state environment and gate imperfections. In particular, we study two examples of gate operations in the opposite ends of the gate speed spectrum, an adiabatic gate operation in electron-spin-based quantum dot quantumcomputation and a sudden gate operation in Cooper-pair-box superconducting quantumcomputation. We evaluate quantitatively the nonadiabatic operation of a two-qubit gate in a two-electron double quantum dot. We also analyze the nonsudden pulse gate in a Cooper-pair-box-based quantum-computer model. In both cases our numerical results show strong influences of the higher excited states of the system on the gate operation, clearly demonstrating the importance of a detailed understanding of the relevant Hilbert-space structure on the quantum-computer operations

Full text: Gibbons et al. have recently defined a class of discrete Wigner functions W to represent quantum states in a finite Hilbert space dimension d. I characterize the set C d of states having non-negative W simultaneously in all definitions of W in this class. I then argue that states in this set behave classically in a well-defined computational sense. I show that one-qubit states in C 2 do not provide for universal computation in a recent model proposed by Bravyi and Kitaev [quant-ph/0403025]. More generally, I show that the only pure states in C d are stabilizer states, which have an efficient description using the stabilizer formalism. This result shows that two different notions of 'classical' states coincide: states with non-negative Wigner functions are those which have an efficient description. This suggests that negativity of W may be necessary for exponential speed-up in pure-state quantumcomputation. (author)

Describes laboratory-oriented software programs that are short, time-saving, eliminate computational errors, and not found in public domain courseware. Program availability for IBM and Apple microcomputers is included. (RT)

Quantum information and quantumcomputation is a rapidly emergent field where quantum systems and their applications play a central role. In the gate version of quantumcomputation, the construction of universal quantum gates to manipulate quantum information is currently an intensive arena for quantum engineering. Specific properties of systems should be able to reproduce such idealized gates imitating the classically inspired computational gates. Recently, for magnetic systems driven by the bipartite Heisenberg-Ising model a universal set of gates has been realized, an alternative easy design for the Boykin set but using the Bell states as grammar. Exact control can be then used to construct specific prescriptions to achieve those gates. Physical parameters impose a challenge in the gate control. This work analyzes, based on the worst case quantum fidelity, the associated instability for the proposed set of gates. An strong performance is found in those gates for the most of quantum states involved. (paper)

This editorial looks at how a fully integrated structure that performs all aspects in the drug discovery process, under one company, is slowly disappearing. The steps in the drug discovery paradigm have been slowly increasing toward virtuality or outsourcing at various phases of product development in a company's candidate pipeline. Each step in the process, such as target identification and validation and medicinal chemistry, can be managed by scientific teams within a 'virtual' company. Pharmaceutical companies to biotechnology start-ups have been quick in adopting this new research and development business strategy in order to gain flexibility, access the best technologies and technical expertise, and decrease product developmental costs. In today's financial climate, the term virtual drug discovery has an organizational meaning. It represents the next evolutionary step in outsourcing drug development.

We present a planar vertex model that encodes the result of a universal reversible classical computation in its ground state. The approach involves Boolean variables (spins) placed on links of a two-dimensional lattice, with vertices representing logic gates. Large short-ranged interactions between at most two spins implement the operation of each gate. The lattice is anisotropic with one direction corresponding to computational time, and with transverse boundaries storing the computation's input and output. The model displays no finite temperature phase transitions, including no glass transitions, independent of circuit. The computational complexity is encoded in the scaling of the relaxation rate into the ground state with the system size. We use thermal annealing and a novel and more efficient heuristic \\x9Dannealing with learning to study various computational problems. To explore faster relaxation routes, we construct an explicit mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating a novel approach to reversible classical computation based on quantum annealing.

We consider the effects of decoherence on Landau-Zener crossings encountered in a large-scale adiabatic-quantum-computing setup. We analyze the dependence of the success probability--i.e., the probability for the system to end up in its new ground state--on the noise amplitude and correlation time. We determine the optimal sweep rate that is required to maximize the success probability. We then discuss the scaling of decoherence effects with increasing system size. We find that those effects can be important for large systems, even if they are small for each of the small building blocks

We study the Hamiltonian of a system of inductively coupled flux qubits, which has been theoretically proposed for adiabatic quantumcomputation to handle NP problems. We study the evolution of a basic structure consisting of three coupled rf-SQUIDs upon tuning the external flux bias, and we show that the adiabatic nature of the evolution is guaranteed by the presence of the single-SQUID gap. We further propose a scheme and the first realization of an experimental device suitable for verifying the theoretical results.

The organizational structure is described for a new program that permits computations on a variety of quantum mechanical problems in chemical dynamics and spectroscopy. Particular attention is devoted to developing and using algorithms that exploit the capabilities of current vector supercomputers. A key component in this procedure is the recursive transformation of the large sparse Hamiltonian matrix into a much smaller tridiagonal matrix. An application to time-dependent laser molecule energy transfer is presented. Rate of energy deposition in the multimode molecule for systematic variations in the molecular intermode coupling parameters is emphasized

In a superposition of quantum states, a bit can be in both the states '0' and '1' at the same time. This feature of the quantum bit or qubit has no parallel in classical systems. Currently, quantumcomputers consisting of 4 to 7 qubits in a 'quantumcomputing register' have been built. Innovative algorithms suited to quantumcomputing are now beginning to emerge, applicable to sorting and cryptanalysis, and other applications. A framework for overcoming slightly inaccurate quantum gate interactions and for causing quantum states to survive interactions with surrounding environment is emerging, called quantum error correction. Thus there is the potential for rapid advances in this field. Although quantum information processing can be applied to secure communication links (quantum cryptography) and to crack conventional cryptosystems, the first few computing applications will likely involve a 'quantumcomputing accelerator' similar to a 'floating point arithmetic accelerator' interfaced to a conventional Von Neumann computer architecture. This research is to develop a roadmap for applying Sandia's capabilities to the solution of some of the problems associated with maintaining quantum information, and with getting data into and out of such a 'quantumcomputing accelerator'. We propose to focus this work on 'quantum I/O technologies' by applying quantum optics on semiconductor nanostructures to leverage Sandia's expertise in semiconductor microelectronic/photonic fabrication techniques, as well as its expertise in information theory, processing, and algorithms. The work will be guided by understanding of practical requirements of computing and communication architectures. This effort will incorporate ongoing collaboration between 9000, 6000 and 1000 and between junior and senior personnel. Follow-on work to fabricate and evaluate appropriate experimental nano/microstructures will be proposed as a result of this work

A multi-party semi-quantum key agreement (SQKA) protocol based on delegating quantumcomputation (DQC) model is proposed by taking Bell states as quantum resources. In the proposed protocol, the participants only need the ability of accessing quantum channel and preparing single photons {|0〉, |1〉, |+〉, |-〉}, while the complicated quantum operations, such as the unitary operations and Bell measurement, will be delegated to the remote quantum center. Compared with previous quantum key agreement protocols, this client-server model is more feasible in the early days of the emergence of quantumcomputers. In order to prevent the attacks from outside eavesdroppers, inner participants and quantum center, two single photon sequences are randomly inserted into Bell states: the first sequence is used to perform the quantum channel detection, while the second is applied to disorder the positions of message qubits, which guarantees the security of the protocol.

Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantumcomputational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems. PMID:22946034

Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantumcomputational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems.

The concepts of quantum automata and quantumcomputation are studied in the context of quantum genetics and genetic networks with nonlinear dynamics. In previous publications (Baianu,1971a, b) the formal concept of quantum automaton and quantumcomputation, respectively, were introduced and their possible implications for genetic processes and metabolic activities in living cells and organisms were considered. This was followed by a report on quantum and abstract, symbolic computation based on the theory of categories, functors and natural transformations (Baianu,1971b; 1977; 1987; 2004; Baianu et al, 2004). The notions of topological semigroup, quantum automaton, or quantumcomputer, were then suggested with a view to their potential applications to the analogous simulation of biological systems, and especially genetic activities and nonlinear dynamics in genetic networks. Further, detailed studies of nonlinear dynamics in genetic networks were carried out in categories of n-valued, Lukasiewicz Logic Algebra...

This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computationalchemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy - the ab initio model potential

Separating technique of Chinese medicine is not only a key technique in the field of Chinese medicine' s research and development, but also a significant step in the modernization of Chinese medicinal preparation. Computerchemistry can build model and look for the regulations from Chinese medicine system which is full of complicated data. This paper analyzed the applicability, key technology, basic mode and common algorithm of computerchemistry applied in the separation of Chinese medicine, introduced the mathematic mode and the setting methods of Extraction kinetics, investigated several problems which based on traditional Chinese medicine membrane procession, and forecasted the application prospect.

Full Text Available Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantumchemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also address interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the QuantumChemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.

We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and conventional programs challenges the intersection of these computational models. Following a brief overview of the state of the art, we discuss recent advances in programming and execution models for hybrid quantum-classical computing. We discuss a novel quantu...

We consider experimental issues relevant to quantumcomputing, and discuss the best way to achieve the essential requirements of reliable quantum memory and gate operations. Nuclear spins in trapped ions or atoms are a very promising candidate for the qubits. We estimate the parameters required to couple atoms using light via cavity QED in order to achieve quantum gates. We briefly comment on recent improvements to the Cirac-Zoller method for coupling trapped ions via their vibrational degree of freedom. Error processes result in a trade-off between quantum gate speed and failure probability. A useful quantumcomputer does appear to be feasible using a combination of ion trap and optical methods. The best understood method to stabilize a large computer relies on quantum error correction. The essential ideas of this are discussed, and recent estimates of the noise requirements in a quantumcomputing device are given

The universal quantumcomputation is obtained when there exists asymmetric anisotropic exchange between electron spins in coupled semiconductor quantum dots. The asymmetric Heisenberg model can be transformed into the isotropic model through the control of two local unitary rotations for the realization of essential quantum gates. The rotations on each qubit are symmetrical and depend on the strength and orientation of asymmetric exchange. The implementation of the axially symmetric local magnetic fields can assist the construction of quantum logic gates in anisotropic coupled quantum dots. This proposal can efficiently use each physical electron spin as a logical qubit in the universal quantumcomputation

We study the use of the quantum wavelet transform to extract efficiently information about the multifractal exponents for multifractal quantum states. We show that, combined with quantum simulation algorithms, it enables to build quantum algorithms for multifractal exponents with a polynomial gain compared to classical simulations. Numerical results indicate that a rough estimate of fractality could be obtained exponentially fast. Our findings are relevant, e.g., for quantum simulations of multifractal quantum maps and of the Anderson model at the metal-insulator transition.

We describe measurement-only topological quantumcomputation using both projective and interferometrical measurement of topological charge. We demonstrate how anyonic teleportation can be achieved using 'forced measurement' protocols for both types of measurement. Using this, it is shown how topological charge measurements can be used to generate the braiding transformations used in topological quantumcomputation, and hence that the physical transportation of computational anyons is unnecessary. We give a detailed discussion of the anyonics for implementation of topological quantumcomputation (particularly, using the measurement-only approach) in fractional quantum Hall systems

Cycloalkanes are significant constituents of conventional fossil fuels, but little is known concerning their combustion chemistry and kinetics, particularly at low temperatures. This study investigates the pressure dependent kinetics of several reactions occurring during low-temperature cyclopentane combustion using theoretical chemical kinetics. The reaction pathways of the cyclopentyl + O2 adduct is traced to alkylhydroperoxide, cyclic ether, β-scission and HO2 elimination products. The calculations are carried out at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory. The barrierless entrance channel is treated using variable-reaction-coordinate transition state theory (VRC-TST) at the CASPT2(7e,6o) level of theory, including basis set, geometry relaxation and ZPE corrections. 1-D time-dependent multiwell master equation analysis is used to determine pressure-and temperature-dependent rate parameters of all investigated reactions. Tunneling corrections are included using Eckart barriers. Comparison with cyclohexane is used to elucidate the effect of ring size on the low temperature reactivity of naphthenes. The rate coefficients reported herein are suitable for use in cyclopentane and methylcyclopentane combustion models, even below ~900 K, where ignition is particularly sensitive to these pressure-dependent values.

Comparative analyses of graph-structured datasets underly diverse problems. Examples of these problems include identification of conserved functional components (biochemical interactions) across species, structural similarity of large biomolecules, and recurring patterns of interactions in social networks. A large class of such analyses methods quantify the topological similarity of nodes across networks. The resulting correspondence of nodes across networks, also called node alignment, can be used to identify invariant subgraphs across the input graphs. Given graphs as input, alignment algorithms use topological information to assign a similarity score to each -tuple of nodes, with elements (nodes) drawn from each of the input graphs. Nodes are considered similar if their neighbors are also similar. An alternate, equivalent view of these network alignment algorithms is to consider the Kronecker product of the input graphs and to identify high-ranked nodes in the Kronecker product graph. Conventional methods such as PageRank and HITS (Hypertext-Induced Topic Selection) can be used for this purpose. These methods typically require computation of the principal eigenvector of a suitably modified Kronecker product matrix of the input graphs. We adopt this alternate view of the problem to address the problem of multiple network alignment. Using the phase estimation algorithm, we show that the multiple network alignment problem can be efficiently solved on quantumcomputers. We characterize the accuracy and performance of our method and show that it can deliver exponential speedups over conventional (non-quantum) methods.

Classical and Quantumcomputing provides a self-contained, systematic and comprehensive introduction to all the subjects and techniques important in scientific computing. The style and presentation are readily accessible to undergraduates and graduates. A large number of examples, accompanied by complete C++ and Java code wherever possible, cover every topic. Features and benefits: - Comprehensive coverage of the theory with many examples - Topics in classical computing include boolean algebra, gates, circuits, latches, error detection and correction, neural networks, Turing machines, cryptography, genetic algorithms - For the first time, genetic expression programming is presented in a textbook - Topics in quantumcomputing include mathematical foundations, quantum algorithms, quantum information theory, hardware used in quantumcomputing This book serves as a textbook for courses in scientific computing and is also very suitable for self-study. Students, professionals and practitioners in computer...

Computer-assisted techniques have found extensive use in the design of organic pharmaceuticals but have not been widely applied on metal complexes, particularly on radiopharmaceuticals. Some examples of computer generated structures of complexes of In, Ga and Tc with N, S, O and P donor ligands are referred. Besides parameters directly related with molecular geometries, molecular properties of the predicted structures, as ionic charges or dipole moments, are considered to be related with biodistribution studies. The structure of a series of oxo neutral Tc-biguanide complexes are predicted by molecular mechanics calculations, and their interactions with water molecules or peptide chains correlated with experimental data of partition coefficients and percentage of human protein binding. The results stress the interest of using molecular modelling to predict molecular properties of metal-based radiopharmaceuticals, which can be successfully correlated with results of in vitro studies. (author)

A formalism for quantumcomputing in decoherence-free subspaces is presented. The constructed subspaces are partial triangulated to an index related to environment. The quantum states in the subspaces are just projected states which are ruled by a subdynamic kinetic equation. These projected states can be used to perform ideal quantum logical operations without decoherence.

Full Text Available A formalism for quantumcomputing in decoherence-free subspaces is presented. The constructed subspaces are partial triangulated to an index related to environment. The quantum states in the subspaces are just projected states which are ruled by a subdynamic kinetic equation. These projected states can be used to perform ideal quantum logical operations without decoherence.

The goal of physics simulation using controllable quantum systems ('physics imitation') is to exploit quantum laws to advantage, and thus accomplish efficient simulation of physical phenomena. In this Note, we discuss the fundamental concepts behind this paradigm of information processing, such as the connection between models of computation and physical systems. The experimental simulation of a toy quantum many-body problem is described

In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantumchemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantumchemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model

We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and conventional programs challenges the intersection of these computational models. Following a brief overview of the state of the art, we discuss recent advances in programming and execution models for hybrid quantum-classical computing. We discuss a novel quantum-accelerator framework that uses specialized kernels to offload select workloads while integrating with existing computing infrastructure. We elaborate on the role of the host operating system to manage these unique accelerator resources, the prospects for deploying quantum modules, and the requirements placed on the language hierarchy connecting these different system components. We draw on recent advances in the modeling and simulation of quantumcomputing systems with the development of architectures for hybrid high-performance computing systems and the realization of software stacks for controlling quantum devices. Finally, we present simulation results that describe the expected system-level behavior of high-performance computing systems composed from compute nodes with quantum processing units. We describe performance for these hybrid systems in terms of time-to-solution, accuracy, and energy consumption, and we use simple application examples to estimate the performance advantage of quantum acceleration.

Are well-designed computer simulations an effective tool to support student understanding of complex concepts in chemistry when integrated into high school science classrooms? We investigated scaling up the use of a sequence of simulations of kinetic molecular theory and associated topics of diffusion, gas laws, and phase change, which we designed…

An implementation of a quantumcomputer based on space states in double quantum dots is discussed. There is no charge transfer in qubits during a calculation, therefore, uncontrolled entanglement between qubits due to long-range Coulomb interaction is suppressed. Encoding and processing of quantum information is merely performed on symmetric and antisymmetric states of the electron in double quantum dots. Other plausible sources of decoherence caused by interaction with phonons and gates could be substantially suppressed in the structure as well. We also demonstrate how all necessary quantum logic operations, initialization, writing, and read-out could be carried out in the computer.

Advances in software and hardware have promoted the use of computationalchemistry in all branches of chemical research to probe important chemical concepts and to support experimentation. Consequently, it has become imperative that students in the modern undergraduate curriculum become adept at performing simple calculations using computational…

Whereas it is obvious that every computation process is a physical process it has hardly been recognized that many complex physical processes bear similarities to computation processes. This is in particular true for the control of physical systems on the nanoscopic level: usually the system can only be accessed via a rather limited set of elementary control operations and for many purposes only a concatenation of a large number of these basic operations will implement the desired process. This concatenation is in many cases quite similar to building complex programs from elementary steps and principles for designing algorithm may thus be a paradigm for designing control processes. For instance, one can decrease the temperature of one part of a molecule by transferring its heat to the remaining part where it is then dissipated to the environment. But the implementation of such a process involves a complex sequence of electromagnetic pulses. This work considers several hypothetical control processes on the nanoscopic level and show their analogy to computation processes. We show that measuring certain types of quantum observables is such a complex task that every instrument that is able to perform it would necessarily be an extremely powerful computer. Likewise, the implementation of a heat engine on the nanoscale requires to process the heat in a way that is similar to information processing and it can be shown that heat engines with maximal efficiency would be powerful computers, too. In the same way as problems in computer science can be classified by complexity classes we can also classify control problems according to their complexity. Moreover, we directly relate these complexity classes for control problems to the classes in computer science. Unifying notions of complexity in computer science and physics has therefore two aspects: on the one hand, computer science methods help to analyze the complexity of physical processes. On the other hand, reasonable

In this paper we discuss a model of quantumcomputer in which a state is an operator of density matrix and gates are general quantum operations, not necessarily unitary. A mixed state (operator of density matrix) of n two-level quantum systems is considered as an element of 4 n -dimensional operator Hilbert space (Liouville space). It allows us to use a quantumcomputer model with four-valued logic. The gates of this model are general superoperators which act on n-ququat state. Ququat is a quantum state in a four-dimensional (operator) Hilbert space. Unitary two-valued logic gates and quantum operations for an n-qubit open system are considered as four-valued logic gates acting on n-ququats. We discuss properties of quantum four-valued logic gates. In the paper we study universality for quantum four-valued logic gates. (author)

Category-theoretic characterizations of heterotic models of computation, introduced by Stepney et al., combine computational models such as classical/quantum, digital/analog, synchronous/asynchronous, etc. to obtain increased computational power. A highly informative classical/quantum heterotic model of computation is represented by Abramsky's simple sequential imperative quantum programming language which extends the classical simple imperative programming language to encompass quantumcomputation. The mathematical (denotational) semantics of this classical language serves as a basic foundation upon which formal verification methods can be developed. We present a more comprehensive heterotic classical/quantum model of computation based on heterotic dynamical systems on convergence spaces. Convergence spaces subsume topological spaces but admit finer structure from which, in prior work, we obtained differential calculi in the cartesian closed category of convergence spaces allowing us to define heterotic dynamical systems, given by coupled systems of first order differential equations whose variables are functions from the reals to convergence spaces.

The availability of a universal quantumcomputer may have a fundamental impact on a vast number of research fields and on society as a whole. An increasingly large scientific and industrial community is working toward the realization of such a device. An arbitrarily large quantumcomputer may best be constructed using a modular approach. We present a blueprint for a trapped ion-based scalable quantumcomputer module, making it possible to create a scalable quantumcomputer architecture based on long-wavelength radiation quantum gates. The modules control all operations as stand-alone units, are constructed using silicon microfabrication techniques, and are within reach of current technology. To perform the required quantumcomputations, the modules make use of long-wavelength radiation-based quantum gate technology. To scale this microwave quantumcomputer architecture to a large size, we present a fully scalable design that makes use of ion transport between different modules, thereby allowing arbitrarily many modules to be connected to construct a large-scale device. A high error-threshold surface error correction code can be implemented in the proposed architecture to execute fault-tolerant operations. With appropriate adjustments, the proposed modules are also suitable for alternative trapped ion quantumcomputer architectures, such as schemes using photonic interconnects.

The covalent coupling of nanomaterials to bio-recognition molecules is a critical intermediate step in using nanomaterials for biology and medicine. Here we investigate the carbodiimide-mediated conjugation of fluorescent quantum dots to different proteins (e.g., immunoglobulin G, bovine serum albumin, and horseradish peroxidase). To enable these studies, we developed a simple method to isolate quantum dot bioconjugates from unconjugated quantum dots. The results show that the reactant concentrations and protein type will impact the overall number of proteins conjugated onto the surfaces of the quantum dots, homogeneity of the protein–quantum dot conjugate population, quantum efficiency, binding avidity, and enzymatic kinetics. We propose general principles that should be followed for the successful coupling of proteins to quantum dots.

Blind quantumcomputing allows for secure cloud networks of quasi-classical clients and a fully fledged quantum server. Recently, a new protocol has been proposed, which requires a client to perform only measurements. We demonstrate a proof-of-principle implementation of this measurement-only blind quantumcomputing, exploiting a photonic setup to generate four-qubit cluster states for computation and verification. Feasible technological requirements for the client and the device-independent blindness make this scheme very applicable for future secure quantum networks. (paper)

To date, blind quantumcomputing demonstrations require clients to have weak quantum devices. Here we implement a proof-of-principle experiment for completely classical clients. Via classically interacting with two quantum servers that share entanglement, the client accomplishes the task of having the number 15 factorized by servers who are denied information about the computation itself. This concealment is accompanied by a verification protocol that tests servers' honesty and correctness. Our demonstration shows the feasibility of completely classical clients and thus is a key milestone towards secure cloud quantumcomputing.

Blind quantumcomputing allows for secure cloud networks of quasi-classical clients and a fully fledged quantum server. Recently, a new protocol has been proposed, which requires a client to perform only measurements. We demonstrate a proof-of-principle implementation of this measurement-only blind quantumcomputing, exploiting a photonic setup to generate four-qubit cluster states for computation and verification. Feasible technological requirements for the client and the device-independent blindness make this scheme very applicable for future secure quantum networks.

To date, blind quantumcomputing demonstrations require clients to have weak quantum devices. Here we implement a proof-of-principle experiment for completely classical clients. Via classically interacting with two quantum servers that share entanglement, the client accomplishes the task of having the number 15 factorized by servers who are denied information about the computation itself. This concealment is accompanied by a verification protocol that tests servers' honesty and correctness. Our demonstration shows the feasibility of completely classical clients and thus is a key milestone towards secure cloud quantumcomputing.

We propose two potential realisations for quantum bits based on nanometre scale magnetic particles of large spin S and high anisotropy molecular clusters. In case (1) the bit-value basis states vertical bar-0> and vertical bar-1> are the ground and first excited spin states S z = S and S-1, separated by an energy gap given by the ferromagnetic resonance (FMR) frequency. In case (2), when there is significant tunnelling through the anisotropy barrier, the qubit states correspond to the symmetric, vertical bar-0>, and antisymmetric, vertical bar-1>, combinations of the two-fold degenerate ground state S z = ± S. In each case the temperature of operation must be low compared to the energy gap, Δ, between the states vertical bar-0> and vertical bar-1>. The gap Δ in case (2) can be controlled with an external magnetic field perpendicular to the easy axis of the molecular cluster. The states of different molecular clusters and magnetic particles may be entangled by connecting them by superconducting lines with Josephson switches, leading to the potential for quantumcomputing hardware. (author)

We propose two potential realisations for quantum bits based on nanometre scale magnetic particles of large spin S and high anisotropy molecular clusters. In case (1) the bit-value basis states vertical bar-0> and vertical bar-1> are the ground and first excited spin states S{sub z} = S and S-1, separated by an energy gap given by the ferromagnetic resonance (FMR) frequency. In case (2), when there is significant tunnelling through the anisotropy barrier, the qubit states correspond to the symmetric, vertical bar-0>, and antisymmetric, vertical bar-1>, combinations of the two-fold degenerate ground state S{sub z} = {+-} S. In each case the temperature of operation must be low compared to the energy gap, {delta}, between the states vertical bar-0> and vertical bar-1>. The gap {delta} in case (2) can be controlled with an external magnetic field perpendicular to the easy axis of the molecular cluster. The states of different molecular clusters and magnetic particles may be entangled by connecting them by superconducting lines with Josephson switches, leading to the potential for quantumcomputing hardware. (author)

Full Text Available We introduce a scheme for preparation, manipulation, and read out of Majorana zero modes in semiconducting wires with mesoscopic superconducting islands. Our approach synthesizes recent advances in materials growth with tools commonly used in quantum-dot experiments, including gate control of tunnel barriers and Coulomb effects, charge sensing, and charge pumping. We outline a sequence of milestones interpolating between zero-mode detection and quantumcomputing that includes (1 detection of fusion rules for non-Abelian anyons using either proximal charge sensors or pumped current, (2 validation of a prototype topological qubit, and (3 demonstration of non-Abelian statistics by braiding in a branched geometry. The first two milestones require only a single wire with two islands, and additionally enable sensitive measurements of the system’s excitation gap, quasiparticle poisoning rates, residual Majorana zero-mode splittings, and topological-qubit coherence times. These pre-braiding experiments can be adapted to other manipulation and read out schemes as well.

We present an analysis of the quantum adiabatic algorithm for solving hard instances of 3-SAT (an NP-complete problem) in terms of random matrix theory (RMT). We determine the global regularity of the spectral fluctuations of the instantaneous Hamiltonians encountered during the interpolation between the starting Hamiltonians and the ones whose ground states encode the solutions to the computational problems of interest. At each interpolation point, we quantify the degree of regularity of the average spectral distribution via its Brody parameter, a measure that distinguishes regular (i.e., Poissonian) from chaotic (i.e., Wigner-type) distributions of normalized nearest-neighbor spacings. We find that for hard problem instances - i.e., those having a critical ratio of clauses to variables - the spectral fluctuations typically become irregular across a contiguous region of the interpolation parameter, while the spectrum is regular for easy instances. Within the hard region, RMT may be applied to obtain a mathematical model of the probability of avoided level crossings and concomitant failure rate of the adiabatic algorithm due to nonadiabatic Landau-Zener-type transitions. Our model predicts that if the interpolation is performed at a uniform rate, the average failure rate of the quantum adiabatic algorithm, when averaged over hard problem instances, scales exponentially with increasing problem size

Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding

We apply quantum control techniques to a long spin chain by acting only on two qubits at one of its ends, thereby implementing universal quantumcomputation by a combination of quantum gates on these qubits and indirect swap operations across the chain. It is shown that the control sequences can be computed and implemented efficiently. We discuss the application of these ideas to physical systems such as superconducting qubits in which full control of long chains is challenging.

A study has been made of a few different freely available QuantumComputer simulators. All the simulators tested are available online on their respective websites. A number of tests have been performed to compare the different simulators against each other. Some untested simulators of various programming languages are included to show the diversity of the quantumcomputer simulator applications. The conclusion of the review is that LibQuantum is the best of the simulators tested because of ea...

How important is fast measurement for fault-tolerant quantumcomputation? Using a combination of existing and new ideas, we argue that measurement times as long as even 1000 gate times or more have a very minimal effect on the quantum accuracy threshold. This shows that slow measurement, which appears to be unavoidable in many implementations of quantumcomputing, poses no essential obstacle to scalability

The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

In this paper a quantumcomputer based on the recombination processes happening in semiconductor devices is presented. A 'data element' and a 'computational element' are derived based on Schokley-Read-Hall statistics and they can later be used to manifest a simple and known quantumcomputing process. Such a paradigm is shown by the application of the proposed computer onto a well known physical system involving traps in semiconductor devices

We are witnessing today a golden age of innovation with novel magnetic materials and with discoveries important for both basic science and device applications. Computation and simulation have played a key role in the dramatic advances of the past and those we are witnessing today. A goal-driving computational science-simulations of every-increasing complexity of more and more realistic models has been brought into greater focus with greater computing power to run sophisticated and powerful software codes like our highly precise full-potential linearized augmented plane wave (FLAPW) method. Indeed, significant progress has been achieved from advanced first-principles FLAPW calculations for the predictions of surface/interface magnetism. One recently resolved challenging issue is the role of noncollinear magnetism (NCM) that arises not only through the SOC, but also from the breaking of symmetry at surfaces and interfaces. For this, we will further review some specific advances we are witnessing today, including complex magnetic phenomena from noncollinear magnetism with no shape approximation for the magnetization (perpendicular MCA in transition-metal overlayers and superlattices; unidirectional anisotropy and exchange bias in FM and AFM bilayers; constricted domain walls important in quantum spin interfaces; and curling magnetic nano-scale dots as new candidates for non-volatile memory applications) and most recently providing new predictions and understanding of magnetism in novel materials such as magnetic semiconductors and multi-ferroic systems

We propose a new universal quantumcomputation scheme for trapped ions in thermal motion via the technique of adiabatic passage, which incorporates the advantages of both the adiabatic passage and the model of trapped ions in thermal motion. Our scheme is immune from the decoherence due to spontaneous emission from excited states as the system in our scheme evolves along a dark state. In our scheme the vibrational degrees of freedom are not required to be cooled to their ground states because they are only virtually excited. It is shown that the fidelity of the resultant gate operation is still high even when the magnitude of the effective Rabi frequency moderately deviates from the desired value.

Although qubits are the leading candidate for the basic elements in a quantumcomputer, there are also a range of reasons to consider using higher-dimensional qudits or quantum continuous variables (QCVs). In this paper, we use a general "quantum variable" formalism to propose a method of quantumcomputation in which ancillas are used to mediate gates on a well-isolated "quantum memory" register and which may be applied to the setting of qubits, qudits (for d >2 ), or QCVs. More specifically, we present a model in which universal quantumcomputation may be implemented on a register using only repeated applications of a single fixed two-body ancilla-register interaction gate, ancillas prepared in a single state, and local measurements of these ancillas. In order to maintain determinism in the computation, adaptive measurements via a classical feed forward of measurement outcomes are used, with the method similar to that in measurement-based quantumcomputation (MBQC). We show that our model has the same hybrid quantum-classical processing advantages as MBQC, including the power to implement any Clifford circuit in essentially one layer of quantumcomputation. In some physical settings, high-quality measurements of the ancillas may be highly challenging or not possible, and hence we also present a globally unitary model which replaces the need for measurements of the ancillas with the requirement for ancillas to be prepared in states from a fixed orthonormal basis. Finally, we discuss settings in which these models may be of practical interest.

We develop a scheme for time-frequency encoded continuous-variable cluster-state quantumcomputing using quantum memories. In particular, we propose a method to produce, manipulate, and measure two-dimensional cluster states in a single spatial mode by exploiting the intrinsic time-frequency selectivity of Raman quantum memories. Time-frequency encoding enables the scheme to be extremely compact, requiring a number of memories that are a linear function of only the number of different frequencies in which the computational state is encoded, independent of its temporal duration. We therefore show that quantum memories can be a powerful component for scalable photonic quantum information processing architectures.

Quantum cheques could be a forgery-free way to make transaction in a quantum networked banking system with perfect security against any no-signalling adversary. Here, we demonstrate the implementation of quantum cheque, proposed by Moulick and Panigrahi (Quantum Inf Process 15:2475-2486, 2016), using the five-qubit IBM quantumcomputer. Appropriate single qubit, CNOT and Fredkin gates are used in an optimized configuration. The accuracy of implementation is checked and verified through quantum state tomography by comparing results from the theoretical and experimental density matrices.

Implementing a qubit quantumcomputer in continuous-variable systems conventionally requires the engineering of specific interactions according to the encoding basis states. In this work, we present a unified formalism to conduct universal quantumcomputation with a fixed set of operations but arbitrary encoding. By storing a qubit in the parity of two or four qumodes, all computing processes can be implemented by basis state preparations, continuous-variable exponential-swap operations, and swap tests. Our formalism inherits the advantages that the quantum information is decoupled from collective noise, and logical qubits with different encodings can be brought to interact without decoding. We also propose a possible implementation of the required operations by using interactions that are available in a variety of continuous-variable systems. Our work separates the "hardware" problem of engineering quantum-computing-universal interactions, from the "software" problem of designing encodings for specific purposes. The development of quantumcomputer architecture could hence be simplified.

.... Several major milestones were achieved during the present program including the demonstration of optically induced and detected quantum entanglement of two qubits, Rabi oscillation (one bit rotation...

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantumchemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.

Data analysis on numerical data by the computationalchemistry calculations is carried out to obtain knowledge information of molecules. A molecular database is developed to systematically store chemical, electronic-structure, and knowledge-based information. The database is used to find molecules related to a keyword of “cancer”. Then the electronic-structure calculations are performed to quantitatively evaluate quantum chemical similarity of the molecules. Among the 377 compounds registered in the database, 24 molecules are found to be “cancer”-related. This set of molecules includes both carcinogens and anticancer drugs. The quantum chemical similarity analysis, which is carried out by using numerical results of the density-functional theory calculations, shows that, when some energy spectra are referred to, carcinogens are reasonably distinguished from the anticancer drugs. Therefore these spectral properties are considered of as important measures for classification.

We present a model for quantumcomputation using $n$ steady 3-level atoms kept inside a quantum cavity, or using $n$ quantum-dots (QDs) kept inside a quantum cavity. In this model one external laser is pointed towards all the atoms/QDs, and $n$ pairs of electrodes are addressing the atoms/QDs, so that each atom is addressed by one pair. The energy levels of each atom/QD are controlled by an external Stark field given to the atom/QD by its external pair of electrodes. Transition between two energy levels of an individual atom/ QD are controlled by the voltage on its electrodes, and by the external laser. Interactions between two atoms/ QDs are performed with the additional help of the cavity mode (using on-resonance condition). Laser frequency, cavity frequency, and energy levels are far off-resonance most of the time, and they are brought to the resonance (using the Stark effect) only at the time of operations. Steps for a controlled-NOT gate between any two atoms/QDs have been described for this model. Our model demands some challenging technological efforts, such as manufacturing single-electron QDs inside a cavity. However, it promises big advantages over other existing models which are currently implemented, and might enable a much easier scale-up, to compute with many more qubits.

An efficient and convenient method for predicting the crystalline densities of energetic materials was established based on the quantum chemical computations. Density functional theory (DFT) with four different basis sets (6-31G**, 6-311G**, 6-31+G**, and 6-311++G**) and various semiempirical molecular orbital (MO) methods have been employed to predict the molecular volumes and densities of a series of energetic nitramines including acyclic, monocyclic, and polycyclic/cage molecules. The relationships between the calculated values and experimental data were discussed in detail, and linear correlations were suggested and compared at different levels. The calculation shows that if the selected basis set is larger, it will expend more CPU (central processing unit) time, larger molecular volume and smaller density will be obtained. And the densities predicted by the semiempirical MO methods are all systematically larger than the experimental data. In comparison with other methods, B3LYP/6-31G** is most accurate and economical to predict the solid-state densities of energetic nitramines. This may be instructive to the molecular designing and screening novel HEDMs

We show that the usefulness of the thermal state of a specific spin-lattice model for measurement-based quantumcomputing exhibits a transition between two distinct 'phases' - one in which every state is a universal resource for quantumcomputation, and another in which any local measurement sequence can be simulated efficiently on a classical computer. Remarkably, this transition in computational power does not coincide with any phase transition, classical, or quantum in the underlying spin-lattice model.

1-3 March 2004 Ecole Polytechnique Fédérale de Lausanne Auditoire SG1 The field of Quantum Optics covers topics that extend from basic physical concepts, regarding the quantum description of light, matter, and light-matter interaction, to the applications of these concepts in future information and communication technologies. This field is of primary importance for science and society for two reasons. Firstly, it brings a deeper physical understanding of the fundamental aspects of modern quantum physics. Secondly, it offers perspectives for the invention and implementation of new devices and systems in the fields of communications, information management and computing. The themes that will be addressed in the Latsis Symposium on Quantum Optics are quantum communications, quantumcomputation, and quantum photonic devices. The objective of the symposium is to give an overview of this fascinating and rapidly evolving field. The different talks will establish links between new fundamental c...

1-3 March 2004 Ecole Polytechnique Fédérale de Lausanne Auditoire SG1 The field of Quantum Optics covers topics that extend from basic physical concepts, regarding the quantum description of light, matter, and light-matter interaction, to the applications of these concepts in future information and communication technologies. This field is of primary importance for science and society for two reasons. Firstly, it brings a deeper physical understanding of the fundamental aspects of modern quantum physics. Secondly, it offers perspectives for the invention and implementation of new devices and systems in the fields of communications, information management and computing. The themes that will be addressed in the Latsis Symposium on Quantum Optics are quantum communications, quantumcomputation, and quantum photonic devices. The objective of the symposium is to give an overview of this fascinating and rapidly evolving field. The different talks will establish links between new fundamental...

1-3 March 2004 Ecole Polytechnique Fédérale de Lausanne Auditoire SG1 The field of Quantum Optics covers topics that extend from basic physical concepts, regarding the quantum description of light, matter, and light-matter interaction, to the applications of these concepts in future information and communication technologies. This field is of primary importance for science and society for two reasons. Firstly, it brings a deeper physical understanding of the fundamental aspects of modern quantum physics. Secondly, it offers perspectives for the invention and implementation of new devices and systems in the fields of communications, information management and computing. The themes that will be addressed in the Latsis Symposium on Quantum Optics are quantum communications, quantumcomputation, and quantum photonic devices. The objective of the symposium is to give an overview of this fascinating and rapidly evolving field. The different talks will establish links between new fundamental ...

Any physical quantum device for quantum information processing (QIP) is subject to errors in implementation. In order to be reliable and efficient, quantumcomputers will need error-correcting or error-avoiding methods. Fault-tolerance achieved through quantum error correction will be an integral part of quantumcomputers. Of the many methods that have been discovered to implement it, a highly successful approach has been to use transversal gates and specific initial states. A critical element for its implementation is the availability of high-fidelity initial states, such as |0〉 and the 'magic state'. Here, we report an experiment, performed in a nuclear magnetic resonance (NMR) quantum processor, showing sufficient quantum control to improve the fidelity of imperfect initial magic states by distilling five of them into one with higher fidelity.

ComputationalQuantumChemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication.In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantumchemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure, which is lightweight and built using Open software components, can be implemented at individual researcher, project, organisation or community level, offering the exciting possibility that in future many of these QC results can be made publically available, to be searched and interpreted just as crystallography and bioinformatics results are today.Although we believe that quantum chemists will appreciate the contribution the Quixote infrastructure can make to the organisation and and exchange of their results, we anticipate that greater rewards will come from enabling their results to be consumed by a wider community. As the respositories grow they will become a valuable source of chemical data for use by other